3,4-dimethyl-6-[(2-phenylethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 14318
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: C1(C(CC(=C(C1)C)C)C(=O)O)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(C1CC(=C(CC1C(=O)O)C)C)NCCc1ccccc1
• InChI: InChI=1S/C18H23NO3/c1-12-10-15(16(18(21)22)11-13(12)2)17(20)19-9-8-14-6-4-3-5-7-14/h3-7,15-16H,8-11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: JSSJOPLRIITHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-6-[(2-phenylethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 3,4-dimethyl-6-[(2-phenylethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 3,4-Dimethyl-6-{[(2-phenylethyl)amino]-carbonyl}cyclohex-3-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD02153190
• PubChem SID: 160977625
• PubChem CID: 2891105

CALCULATED PROPERTIES

• Acid pKa: 4.5129952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6392118
• LogD (pH = 7.4): -0.13087876
• Log P: 2.6675696
• Molar Refractivity: 85.8529 cm^3
• Polarizability: 33.17393 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false