1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohex-1-ene

• ChemBase ID: 5754
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
• Canonical SMILES: C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
• InChI: InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+
• InChIKey: KUEVAPFABUUVHS-AYCKBHPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohex-1-ene
• IUPAC Traditional name: 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohex-1-ene
• Synonyms: 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene

Database IDs

• PubChem SID: 99444598; 160969181
• PubChem CID: 15143646

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6770716
• LogD (pH = 7.4): 4.6770716
• Log P: 4.6770716
• Molar Refractivity: 71.2295 cm^3
• Polarizability: 27.019737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 6.25
• LOG S: -3.88
• Solubility (Water): 2.67e-02 g/l

DETAILS

DrugBank - DB08127

Drug information: experimental