1-(1,2,4-trimethylcyclohex-3-en-1-yl)pentan-3-ol

• ChemBase ID: 119618
• Molecular Formular: C14H26O
• Molecular Mass: 210.35564
• Monoisotopic Mass: 210.19836545
• SMILES: C1=C(CCC(C1C)(CCC(O)CC)C)C
• Canonical SMILES: CCC(CCC1(C)CCC(=CC1C)C)O
• InChI: InChI=1S/C14H26O/c1-5-13(15)7-9-14(4)8-6-11(2)10-12(14)3/h10,12-13,15H,5-9H2,1-4H3
• InChIKey: SUQHUQJFQPNSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,4-trimethylcyclohex-3-en-1-yl)pentan-3-ol
• IUPAC Traditional name: 1-(1,2,4-trimethylcyclohex-3-en-1-yl)pentan-3-ol
• Synonyms: 1-(1,2,4-trimethylcyclohex-3-en-1-yl)pentan-3-ol

Database IDs

• PubChem SID: 162107695
• PubChem CID: 3575286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.814493
• LogD (pH = 7.4): 3.814493
• Log P: 3.814493
• Molar Refractivity: 66.6504 cm^3
• Polarizability: 26.194197 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.16043