(1R,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde

• ChemBase ID: 185966
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1(=C(C[C@H]([C@H](C1)C)C=O)C)C
• Canonical SMILES: O=C[C@@H]1CC(=C(C[C@@H]1C)C)C
• InChI: InChI=1S/C10H16O/c1-7-4-9(3)10(6-11)5-8(7)2/h6,9-10H,4-5H2,1-3H3/t9-,10-/m0/s1
• InChIKey: BJCRWNCKQBPGHU-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
• IUPAC Traditional name: (1R,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde

Database IDs

• PubChem SID: 164241876
• PubChem CID: 11873179

CALCULATED PROPERTIES

• Acid pKa: 16.74363
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1433601
• LogD (pH = 7.4): 2.1433601
• Log P: 2.1433601
• Molar Refractivity: 47.1497 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds