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129177-01-1 | 12-Octadecenoic acid, 11-methyl-
CAS No: 129177-01-1 Catalog No: AG000YXK MDL No:
Product Description
Catalog Number:
AG000YXK
Chemical Name:
12-Octadecenoic acid, 11-methyl-
CAS Number:
129177-01-1
Molecular Formula:
C19H36O2
Molecular Weight:
296.4879
IUPAC Name:
11-methyloctadec-12-enoic acid
InChI:
InChI=1S/C19H36O2/c1-3-4-5-9-12-15-18(2)16-13-10-7-6-8-11-14-17-19(20)21/h12,15,18H,3-11,13-14,16-17H2,1-2H3,(H,20,21)
InChI Key:
ATAFFFIQYLMZPZ-UHFFFAOYSA-N
SMILES:
CCCCCC=CC(CCCCCCCCCC(=O)O)C
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.272g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
296.495g/mol
Monoisotopic Mass:
296.272g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
7.6
Literature
| Title | Journal |
|---|---|
| GC-MS structural characterization of fatty acids from marine aerobic anoxygenic phototrophic bacteria. | Lipids 20050101 |
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