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115797-04-1 | 9-Octadecenoic acid, 8-hydroperoxy-, (9E)-
CAS No: 115797-04-1 Catalog No: AG000GV9 MDL No:
Product Description
Catalog Number:
AG000GV9
Chemical Name:
9-Octadecenoic acid, 8-hydroperoxy-, (9E)-
CAS Number:
115797-04-1
Molecular Formula:
C18H34O4
Molecular Weight:
314.4602
IUPAC Name:
8-hydroperoxyoctadec-9-enoic acid
InChI:
InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)
InChI Key:
JOACVYKMIMFTFT-UHFFFAOYSA-N
SMILES:
CCCCCCCC/C=C/C(CCCCCCC(=O)O)OO
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.246g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
314.466g/mol
Monoisotopic Mass:
314.246g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
5.8
Literature
| Title | Journal |
|---|---|
| Formation of 7-carboxyheptyl radical induced by singlet oxygen in the reaction mixture of oleic acid, riboflavin and ferrous ion under the UVA irradiation. | Journal of clinical biochemistry and nutrition 20110901 |
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