4,6,8-trimethylazulene

• ChemBase ID: 185121
• Molecular Formular: C13H14
• Molecular Mass: 170.25026
• Monoisotopic Mass: 170.10955045
• SMILES: c12c(c(cc(cc1C)C)C)ccc2
• Canonical SMILES: Cc1cc(C)c2c(c(c1)C)ccc2
• InChI: InChI=1S/C13H14/c1-9-7-10(2)12-5-4-6-13(12)11(3)8-9/h4-8H,1-3H3
• InChIKey: RUNBRXWUHPOTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,8-trimethylazulene
• IUPAC Traditional name: 4,6,8-trimethylazulene

Database IDs

• PubChem SID: 164241031
• PubChem CID: 70333

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.502987
• LogD (pH = 7.4): 4.502987
• Log P: 4.502987
• Molar Refractivity: 57.6318 cm^3
• Polarizability: 23.323534 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds