[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate

• ChemBase ID: 183890
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: C(=O)(Nc1ccccc1)OCC1C(CC(=CC1)CCC=C(C)C)C
• Canonical SMILES: CC1CC(=CCC1COC(=O)Nc1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C21H29NO2/c1-16(2)8-7-9-18-12-13-19(17(3)14-18)15-24-21(23)22-20-10-5-4-6-11-20/h4-6,8,10-12,17,19H,7,9,13-15H2,1-3H3,(H,22,23)
• InChIKey: XYVMZXFVHJLCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate
• IUPAC Traditional name: [6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate

Database IDs

• PubChem SID: 164239800
• PubChem CID: 3108040

CALCULATED PROPERTIES

• Acid pKa: 13.044551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7727036
• LogD (pH = 7.4): 5.7727027
• Log P: 5.7727036
• Molar Refractivity: 102.0394 cm^3
• Polarizability: 38.648746 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds