6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde

• ChemBase ID: 119064
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: C1(=CCC(C(C1)C)C=O)CCC=C(C)C
• Canonical SMILES: O=CC1CC=C(CC1C)CCC=C(C)C
• InChI: InChI=1S/C14H22O/c1-11(2)5-4-6-13-7-8-14(10-15)12(3)9-13/h5,7,10,12,14H,4,6,8-9H2,1-3H3
• InChIKey: LDZKQVMZNGHEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
• IUPAC Traditional name: 6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
• Synonyms: 6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-enecarbaldehyde

Database IDs

• PubChem SID: 162107303
• PubChem CID: 108385

CALCULATED PROPERTIES

• Acid pKa: 16.865648
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5597131
• LogD (pH = 7.4): 3.5597131
• Log P: 3.5597131
• Molar Refractivity: 66.6703 cm^3
• Polarizability: 25.408705 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true