2-methyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl}propyl pyridine-3-carboxylate

• ChemBase ID: 185400
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: C1(=C(CCC1C(=C)C)C)CC(COC(=O)c1cnccc1)(C)C
• Canonical SMILES: CC(=C)C1CCC(=C1CC(COC(=O)c1cccnc1)(C)C)C
• InChI: InChI=1S/C20H27NO2/c1-14(2)17-9-8-15(3)18(17)11-20(4,5)13-23-19(22)16-7-6-10-21-12-16/h6-7,10,12,17H,1,8-9,11,13H2,2-5H3
• InChIKey: PMQZKIQYIIZKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl}propyl pyridine-3-carboxylate
• IUPAC Traditional name: 2-methyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl}propyl pyridine-3-carboxylate

Database IDs

• PubChem SID: 164241310
• PubChem CID: 5238637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4895177
• LogD (pH = 7.4): 4.491638
• Log P: 4.491665
• Molar Refractivity: 93.8268 cm^3
• Polarizability: 36.593433 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds