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	LMPR0103330007
Common Name	Cadalene (W)
Systematic Name	4-Isopropyl-1,6-dimethylnaphthalene
Synonyms	-
Exact Mass	198.1409 (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	C15H18
Category	Prenol Lipids [PR]
Main Class	Isoprenoids [PR01]
Sub Class	C15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4	Cadinane sesquiterpenoids [PR010333]
PubChem CID	10225
HMDB ID	HMDB0059698
CHEBI ID	89476
InChIKey	VMOJIHDTVZTGDO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3 Click to highlight InChI
SMILES	C1C(C)=C2C=CC(C)=CC2=C(C(C)C)C=1 Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 15 Rings 2 Aromatic Rings 2 Rotatable Bonds 1   van der Waals Molecular Volume 208.34 Topological Polar Surface Area 0.00 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 0   logP 4.58 Molar Refractivity 67.51