Showing Compound 2-Pentenoic acid (FDB010036)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:55 UTC

Update date

2018-05-28 23:26:38 UTC

Primary ID

FDB010036

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Pentenoic acid

Description

2-Pentenoic acid, also known as (2E)-2-pentenoate or 5:1, N-3 trans, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on 2-Pentenoic acid.

CAS Number

626-98-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-2-Pentenoate	Generator
(2e)-2-Pentenoate	Generator
(2E)-2-Pentenoic acid	ChEBI
(2Z)-2-Pentenoic acid	HMDB
(2Z)-Pent-2-enoic acid	HMDB
(2Z)-pent-2-enoic acid	biospider
(e)-2-Pentenate	Generator
(e)-2-Pentenic acid	ChEBI
(e)-2-Pentenoate	Generator
(e)-2-Pentenoic acid	ChEBI

Showing 1 to 10 of 50 entries

Predicted Properties

Property	Value	Source
Water Solubility	42.6 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.36	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	27.57 m³·mol⁻¹	ChemAxon
Polarizability	10.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H8O2

IUPAC name

(2E)-pent-2-enoic acid

InChI Identifier

InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+

InChI Key

YIYBQIKDCADOSF-ONEGZZNKSA-N

Isomeric SMILES

CC\C=C\C(O)=O

Average Molecular Weight

100.1158

Monoisotopic Molecular Weight

100.0524295

Classification

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pent-2-enoic acid (CHEBI:38366 )
Unsaturated fatty acids (LMFA01030005 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

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	62.9 mg/mL at 20 oC	BEILSTEIN
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	2-Pentenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zi3-9000000000-a8f27797731f7436a9da	Spectrum
Predicted GC-MS	2-Pentenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-9200000000-08e4b025e14e4f1f9106	Spectrum
Predicted GC-MS	2-Pentenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Pentenoic acid, 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	splash10-0ue9-9700000000-3205cce1587246faa6ee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5c-9100000000-51ba496011d71a9154fb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-2e1fe9f091dd06587f28	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-2fef3b0b5dcc9e843b51	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9000000000-03532d3f0928e895c0ee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-2b1a41f408f771e0d1fe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-9000000000-c0d5422d0568a302c7ea	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-2d451157410efa0f1e23	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0nmi-9000000000-0e285b5eef3fae315efc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-1288d590f152cb299bb8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-b665acbbdb5d48a0a716	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9000000000-d104abd18ec917550cae	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32459

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

2904

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Pentenoic acid (FDB010036)

Structure for FDB010036 (2-Pentenoic acid)