Showing Compound N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide (FDB009327)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:31 UTC

Update date

2018-05-28 23:22:41 UTC

Primary ID

FDB009327

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide

Description

N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide, also known as fema 4267 (e form), belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide.

CAS Number

744251-93-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide	ChEBI
(e)-N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide	ChEBI
FEMA 4267 (e form)	ChEBI
N-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]cyclopropanecarboxamide	ChEBI
N-[(2E)-3,7-Dimethyl-2,6-octadienyl]cyclopropanecarboxamide	ChEBI
N-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]cyclopropanecarboximidate	Generator
N-[(2Z)-3,7-Dimethylocta-2,6-dienyl]cyclopropanecarboxamide	HMDB
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]cyclopropanecarboxamide	biospider

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	3.83	ALOGPS
logP	2.99	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	16.22	ChemAxon
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	69.68 m³·mol⁻¹	ChemAxon
Polarizability	27.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H23NO

IUPAC name

N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopropanecarboxamide

InChI Identifier

InChI=1S/C14H23NO/c1-11(2)5-4-6-12(3)9-10-15-14(16)13-7-8-13/h5,9,13H,4,6-8,10H2,1-3H3,(H,15,16)/b12-9+

InChI Key

UKNMSFRSBQONET-FMIVXFBMSA-N

Isomeric SMILES

CC(C)=CCC\C(C)=C\CNC(=O)C1CC1

Average Molecular Weight

221.3385

Monoisotopic Molecular Weight

221.177964363

Classification

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Cyclopropanecarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014l-9300000000-8b6134db22152ed4fb17	Spectrum
Predicted GC-MS	N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-4890000000-9a9b0f09a14a5bc124b2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-9610000000-2cc88c42b780bc084c4b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-d4d872c9b12b5df72875	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1190000000-8fcef029e1f9b2c8c37b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9770000000-89b8b1256ed3ed4aed15	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-34925186fd61da40e7d6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-035fbe2146db96e545d4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-9540000000-e8a520e7dfabc8a6c809	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-66697a9f4ecf9f1dd5cc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01bc-9120000000-ef2f76d44af2e27f8446	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-e7a66179b3922de5d61b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-115570d33c8ea120bab7	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

9833352

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11658617

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32240

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1011

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1593721

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference