3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 271548
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: C1(C(=O)N(CCC)CCC)C2C=CC(C1C(=O)O)C2
• Canonical SMILES: CCCN(C(=O)C1C2C=CC(C1C(=O)O)C2)CCC
• InChI: InChI=1S/C15H23NO3/c1-3-7-16(8-4-2)14(17)12-10-5-6-11(9-10)13(12)15(18)19/h5-6,10-13H,3-4,7-9H2,1-2H3,(H,18,19)
• InChIKey: YWDXIUFEAZXPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00985432
• PubChem SID: 164327458
• PubChem CID: 3295965

CALCULATED PROPERTIES

• Acid pKa: 4.6567945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9152203
• LogD (pH = 7.4): -0.86242557
• Log P: 1.8157932
• Molar Refractivity: 74.0572 cm^3
• Polarizability: 28.391136 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.727

Product Information

• Purity: 95%