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Showing Compound 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol (FDB019377)

Record Information
Version1.0
Creation date2010-04-08 22:14:19 UTC
Update date2019-11-26 03:17:26 UTC
Primary IDFDB019377
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name10-Acetoxy-8-heptadecene-4,6-diyn-3-ol
Description10-Acetoxy-8-heptadecene-4,6-diyn-3-ol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol.
CAS Number143966-09-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0057 g/LALOGPS
logP5.2ALOGPS
logP4.81ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)13.99ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity92.04 m³·mol⁻¹ChemAxon
Polarizability37.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H28O3
IUPAC name(9E)-15-hydroxyheptadec-9-en-11,13-diyn-8-yl acetate
InChI IdentifierInChI=1S/C19H28O3/c1-4-6-7-8-12-15-19(22-17(3)20)16-13-10-9-11-14-18(21)5-2/h13,16,18-19,21H,4-8,12,15H2,1-3H3/b16-13+
InChI KeyAUQPBBOKCAROLF-DTQAZKPQSA-N
Isomeric SMILESCCCCCCCC(OC(C)=O)\C=C\C#CC#CC(O)CC
Average Molecular Weight304.4238
Monoisotopic Molecular Weight304.203844762
Classification
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Fatty alcohol ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS10-Acetoxy-8-heptadecene-4,6-diyn-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9160000000-a7fe305288af9a2fa49fSpectrum
Predicted GC-MS10-Acetoxy-8-heptadecene-4,6-diyn-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9023000000-b35e06836d4e3a1a947cSpectrum
Predicted GC-MS10-Acetoxy-8-heptadecene-4,6-diyn-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1196000000-6011ccecef9d59d96cf42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07bk-6591000000-478cb2797d24aeedb4d62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9230000000-2c7a6b4c132fe2dad6132016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3179000000-00537d8765f54d1ee07c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r03-5192000000-89c2f1e758bf7d479d5e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9370000000-87f6e617ae780aa8741f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9012000000-c9f120b78712983b35af2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-1ec74adbe020e37190ba2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-1096d56908771f023d1e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0491000000-37e75bc25377059c332d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0092-1590000000-e87adc8b6cfa5f2a22d42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0200-9700000000-658d2060444c376f29782021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID164173
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39735
CRC / DFC (Dictionary of Food Compounds) IDLXD31-S:LXD33-U
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference