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16-Octadecenoic acid, methyl ester

PubChem CID
5364513
Structure
16-Octadecenoic acid, methyl ester_small.png
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.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
16-Octadecenoic acid, methyl ester.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (E)-octadec-16-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

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)

2.1.3 InChIKey

NJOFCKBMWIDUGP-ONEGZZNKSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C/C=C/CCCCCCCCCCCCCCC(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C19H36O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Nikkaji Number

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
36219
Library
Main library
Total Peaks
248
m/z Top Peak
55
m/z 2nd Highest
41
m/z 3rd Highest
74
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
Va-0-0-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Chemical Co-Occurrences in Literature

7.2 Chemical-Gene Co-Occurrences in Literature

7.3 Chemical-Disease Co-Occurrences in Literature

8 Classification

8.1 ChEBI Ontology

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS