Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030440
Common NameNerolic acid (W)
Systematic Name3,7-dimethyl-2Z,6-octadienoic acid
Synonyms-
Exact Mass
168.1150 (neutral)    Calculate m/z:
FormulaC10H16O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesBranched fatty acids[FA0102]
AbbrevFA 10:2
PubChem CID5312583
InChIKeyZHYZQXUYZJNEHD-CLFYSBASSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-
Click to highlight InChI
SMILES
C(/C=C(/C)\CC/C=C(\C)/C)(=O)O
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
191.22Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.76Molar
Refractivity
50.06