[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl pyridine-4-carboxylate

• ChemBase ID: 187557
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: C1(=C(CCC1C(=C)C)C)COC(=O)c1ccncc1
• Canonical SMILES: CC(=C)C1CCC(=C1COC(=O)c1ccncc1)C
• InChI: InChI=1S/C16H19NO2/c1-11(2)14-5-4-12(3)15(14)10-19-16(18)13-6-8-17-9-7-13/h6-9,14H,1,4-5,10H2,2-3H3
• InChIKey: XJRKWXZLAWTTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl pyridine-4-carboxylate
• IUPAC Traditional name: [2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl pyridine-4-carboxylate

Database IDs

• PubChem SID: 164243467
• PubChem CID: 3812882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0122256
• LogD (pH = 7.4): 3.0154207
• Log P: 3.0154614
• Molar Refractivity: 75.6011 cm^3
• Polarizability: 29.21609 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds