Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102090041
Common NamePerillic acid
Systematic Name-
Synonyms-
Exact Mass
166.0994 (neutral)    Calculate m/z:
FormulaC10H14O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Menthane monoterpenoids [PR010209]
PubChem CID1256
KEGG IDC11924
HMDB IDHMDB0004586
CHEBI ID36999
InChIKeyCDSMSBUVCWHORP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)
SMILESC1CC(C(=C)C)CC=C1C(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
178.86Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.37Molar
Refractivity
47.87