Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02010017
Common Name(1R,2R)-3-oxo-2-pentyl-cyclopentanebutanoic acid
Systematic Name(1R,2R)-3-oxo-2-pentyl-cyclopentanebutanoic acid
Synonyms-
Exact Mass
240.1725 (neutral)    Calculate m/z:
FormulaC14H24O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub Class12-oxophytodienoic acid metabolites [FA0201]
Alternative ClassesOxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
AbbrevFA 14:2;O
PubChem CID16061082
InChIKeyMQWNXLZVXAQZES-VXGBXAGGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C14H24O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h11-12H,2-10H2,1H3,(H,16,17)/t11-,12-/m1/s1
Click to highlight InChI
SMILES
OC(=O)CCC[C@H]1[C@@H](CCCCC)C(=O)CC1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings1Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
259.49Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.42Molar
Refractivity
66.85