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15514-88-2 | 8,10-Heptadecadienoic acid, 12-hydroxy-
CAS No: 15514-88-2 Catalog No: AG001NNW MDL No:
Product Description
Catalog Number:
AG001NNW
Chemical Name:
8,10-Heptadecadienoic acid, 12-hydroxy-
CAS Number:
15514-88-2
Molecular Formula:
C17H30O3
Molecular Weight:
282.4183
IUPAC Name:
12-hydroxyheptadeca-8,10-dienoic acid
InChI:
InChI=1S/C17H30O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h6,8,11,14,16,18H,2-5,7,9-10,12-13,15H2,1H3,(H,19,20)
InChI Key:
INVCGLRLLKLTGP-UHFFFAOYSA-N
SMILES:
CCCCCC(C=CC=CCCCCCCC(=O)O)O
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.219g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
282.424g/mol
Monoisotopic Mass:
282.219g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
XLogP3:
4.8
Literature
| Title | Journal |
|---|---|
| Ovarian cancer detection from metabolomic liquid chromatography/mass spectrometry data by support vector machines. | BMC bioinformatics 20090101 |
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