Structure database (LMSD)

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LM IDLMFA02010014
Common Name(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid
Systematic Name(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid
Synonyms-
Exact Mass
268.2038 (neutral)    Calculate m/z:
FormulaC16H28O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub Class12-oxophytodienoic acid metabolites [FA0201]
Alternative ClassesOxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
AbbrevFA 16:2;O
PubChem CID16061079
CHEBI ID138420
InChIKeyMTWJEFNRVOYKJI-ZIAGYGMSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H28O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h13-14H,2-12H2,1H3,(H,18,19)/t13-,14-/m1/s1
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SMILES
C(O)(=O)CCCCC[C@H]1[C@@H](CCCCC)C(=O)CC1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings1Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
294.09Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.20Molar
Refractivity
76.08