Structure database (LMSD)

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LM IDLMFA02010012
Common Name(1R,2R)-3-oxo-2-pentyl-cyclopentaneoctanoic acid
Systematic Name(1R,2R)-3-oxo-2-pentyl-cyclopentaneoctanoic acid
Synonyms-
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub Class12-oxophytodienoic acid metabolites [FA0201]
Alternative ClassesOxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
AbbrevFA 18:2;O
PubChem CID16061077
InChIKeyITXGIRZCCUTEJX-HZPDHXFCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/t15-,16-/m1/s1
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SMILES
C(CCCCCCC[C@H]1[C@@H](CCCCC)C(=O)CC1)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
328.69Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.98Molar
Refractivity
85.32