4-[(1S)-1,2,4-trimethylcyclohex-3-en-1-yl]butan-2-ol

• ChemBase ID: 185724
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: C1=C(CC[C@](C1C)(CCC(O)C)C)C
• Canonical SMILES: CC(CC[C@]1(C)CCC(=CC1C)C)O
• InChI: InChI=1S/C13H24O/c1-10-5-7-13(4,11(2)9-10)8-6-12(3)14/h9,11-12,14H,5-8H2,1-4H3/t11?,12?,13-/m0/s1
• InChIKey: UZGWOQLBJMHRNK-BPCQOVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S)-1,2,4-trimethylcyclohex-3-en-1-yl]butan-2-ol
• IUPAC Traditional name: 4-[(1S)-1,2,4-trimethylcyclohex-3-en-1-yl]butan-2-ol

Database IDs

• PubChem SID: 164241634
• PubChem CID: 16396371

CALCULATED PROPERTIES

• Acid pKa: 17.568825
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2919707
• LogD (pH = 7.4): 3.2919707
• Log P: 3.2919707
• Molar Refractivity: 62.1264 cm^3
• Polarizability: 24.347904 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds