Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102090017
Common NameCarvacrol (W)
Systematic Name-
Synonyms-
Exact Mass
150.1045 (neutral)    Calculate m/z:
FormulaC10H14O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Menthane monoterpenoids [PR010209]
PubChem CID10364
KEGG IDC09840
HMDB IDHMDB0035770
InChIKeyRECUKUPTGUEGMW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
SMILESC1(C(C)C)=CC=C(C)C(O)=C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings1Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
159.17Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP2.82Molar
Refractivity
46.93