16-Octadecenoic acid, methyl ester
PubChem CID
5364513
Structure
Molecular Formula
Synonyms
- 16-Octadecenoic acid, methyl ester
- methyl (E)-octadec-16-enoate
- (E)-16-Octadecenoic acid methyl ester
- CHEBI:144053
- NJOFCKBMWIDUGP-ONEGZZNKSA-N
Molecular Weight
296.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-03-27
- Modify:2024-12-14
Description
(E)-16-octadecenoic acid methyl ester is a fatty acid methyl ester obtained by formal condensation of the carboxy group of (16E)-octadec-16-enoic acid with methanol.
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
methyl (E)-octadec-16-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-4H,5-18H2,1-2H3/b4-3+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
NJOFCKBMWIDUGP-ONEGZZNKSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C/C=C/CCCCCCCCCCCCCCC(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C19H36O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
296.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
7.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
296.271530387 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
296.271530387 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
246
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEBI(E)-16-octadecenoic acid methyl esterhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:144053
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law16-Octadecenoic acid, methyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase16-Octadecenoic acid, methyl esterhttps://spectrabase.com/spectrum/BjhH84MNBSX16-Octadecenoic acid, methyl esterhttps://spectrabase.com/spectrum/K9bf85gEfqp
- Wikidata(E)-16-octadecenoic acid methyl esterhttps://www.wikidata.org/wiki/Q106038719
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS