2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-1,3,3-trimethylcyclohex-1-ene

• ChemBase ID: 1543
• Molecular Formular: C20H30
• Molecular Mass: 270.4522
• Monoisotopic Mass: 270.23475096
• SMILES: C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
• Canonical SMILES: C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+
• InChIKey: IDMGVRDNZFQORW-JWBAUCAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-1,3,3-trimethylcyclohex-1-ene
• IUPAC Traditional name: axerophthene
• Synonyms: All-Trans Axerophthene

Database IDs

• PubChem SID: 160965000; 46507095
• PubChem CID: 5287722

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.9748645
• LogD (pH = 7.4): 5.9748645
• Log P: 5.9748645
• Molar Refractivity: 96.1487 cm^3
• Polarizability: 35.79972 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 7.04
• LOG S: -4.83
• Solubility (Water): 3.97e-03 g/l

DETAILS

DrugBank - DB01770

Drug information: experimental