4,6-dimethylcyclohex-3-ene-1-carbaldehyde

• ChemBase ID: 119087
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: C1(=CCC(C(C1)C)C=O)C
• Canonical SMILES: CC1CC(=CCC1C=O)C
• InChI: InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h3,6,8-9H,4-5H2,1-2H3
• InChIKey: CHVQGLOTUNUPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylcyclohex-3-ene-1-carbaldehyde
• IUPAC Traditional name: 4,6-dimethylcyclohex-3-ene-1-carbaldehyde
• Synonyms: 4,6-dimethylcyclohex-3-enecarbaldehyde

Database IDs

• PubChem SID: 162107780
• PubChem CID: 3015851

CALCULATED PROPERTIES

• Acid pKa: 16.886318
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8999989
• LogD (pH = 7.4): 1.8999989
• Log P: 1.8999989
• Molar Refractivity: 42.8677 cm^3
• Polarizability: 16.414505 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true