8-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid
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![8-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/28f0cac576b04bdab76143c0f33ecc11.png "8-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid")
8-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid
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CAS No:
136845-14-2
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Formula:
C18H30O3
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Chemical Name:
8-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid
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Synonyms:
(9R,13R)-10,11-dihydro-12-oxo-15-phytoenoic acid; (1R,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid; (+/-)-12-Oxodihydrophytodienoic acid;
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CAS No:
Description
8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid is a carbocyclic fatty acid that is octanoic (caprylic) acid substituted at position 8 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group (the 1R,2R-diastereomer). It is a carbocyclic fatty acid, an oxo fatty acid and a monounsaturated fatty acid. It derives from an octanoic acid. It is a conjugate acid of an 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate.
8-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid Basic Attributes
294.42900
294.21949481
DTXSID50420835
8-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid Use and Manufacturing
Fatty Acyls [FA] -> Octadecanoids [FA02] -> 12-oxophytodienoic acid metabolites [FA0201]
Computed Properties
Molecular Weight:294.4
XLogP3:4.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:11
Exact Mass:294.21949481
Monoisotopic Mass:294.21949481
Topological Polar Surface Area:54.4
Heavy Atom Count:21
Complexity:346
Defined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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