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

• ChemBase ID: 119848
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: C1=C(CCC(C=O)(C1)C)CCC=C(C)C
• Canonical SMILES: O=CC1(C)CCC(=CC1)CCC=C(C)C
• InChI: InChI=1S/C14H22O/c1-12(2)5-4-6-13-7-9-14(3,11-15)10-8-13/h5,7,11H,4,6,8-10H2,1-3H3
• InChIKey: VUIWFNRBSGUSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52474-60-9
• PubChem SID: 162108141
• PubChem CID: 95596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8287084
• LogD (pH = 7.4): 3.8287084
• Log P: 3.8287084
• Molar Refractivity: 66.6227 cm^3
• Polarizability: 25.408705 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Classification: Derivatives & analogs of Natural Compounds