Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01060212
Common Name	7-Formylheptanoic acid
Systematic Name	8-oxo-Octanoic acid
Synonyms	Octanoic acid, 8-oxo-
Exact Mass	158.0943 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C8H14O3
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Oxo fatty acids [FA0106]
Abbrev	FA 8:1;O
PubChem CID	70246
PlantFA ID	10755
InChIKey	UEXYJHLCLUYOFA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C8H14O3/c9-7-5-3-1-2-4-6-8(10)11/h7H,1-6H2,(H,10,11) Click to highlight InChI
SMILES	C(CCCCCCC=O)(=O)O Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 11 Rings 0 Aromatic Rings 0 Rotatable Bonds 7   van der Waals Molecular Volume 168.05 Topological Polar Surface Area 54.37 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 3   logP 1.61 Molar Refractivity 41.40