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13214-35-2 | 9-Octadecen-12-ynoic acid
CAS No: 13214-35-2 Catalog No: AG0010AN MDL No:
Product Description
Catalog Number:
AG0010AN
Chemical Name:
9-Octadecen-12-ynoic acid
CAS Number:
13214-35-2
Molecular Formula:
C18H30O2
Molecular Weight:
278.4296
IUPAC Name:
(E)-octadec-9-en-12-ynoic acid
InChI:
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9+
InChI Key:
SAOSKFBYQJLQOS-MDZDMXLPSA-N
SMILES:
CCCCCC#CCC=CCCCCCCCC(=O)O
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
278.225g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
278.436g/mol
Monoisotopic Mass:
278.225g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
Literature
| Title | Journal |
|---|---|
| Cloning and transcriptional analysis of Crepis alpina fatty acid desaturases affecting the biosynthesis of crepenynic acid. | Journal of experimental botany 20070101 |
| Occurrence of a novel cis,cis,cis-octadeca-3,9,12-trienoic (Z,Z,Z-octadeca-3,9,12-trienoic) acid in Chrysanthemum (tanacetum) zawadskii herb. (Compositae) seed oil. | Lipids 20030501 |
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