ethyl 12-(pyridin-2-yl)dodecanoate

• ChemBase ID: 180573
• Molecular Formular: C19H31NO2
• Molecular Mass: 305.45494
• Monoisotopic Mass: 305.23547924
• SMILES: C(=O)(OCC)CCCCCCCCCCCc1ncccc1
• Canonical SMILES: CCOC(=O)CCCCCCCCCCCc1ccccn1
• InChI: InChI=1S/C19H31NO2/c1-2-22-19(21)16-11-9-7-5-3-4-6-8-10-14-18-15-12-13-17-20-18/h12-13,15,17H,2-11,14,16H2,1H3
• InChIKey: IBVDOHOCXGUIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 12-(pyridin-2-yl)dodecanoate
• IUPAC Traditional name: ethyl 12-(pyridin-2-yl)dodecanoate

Database IDs

• PubChem SID: 164236483
• PubChem CID: 3298183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8827186
• LogD (pH = 7.4): 5.2091007
• Log P: 5.2156262
• Molar Refractivity: 90.3126 cm^3
• Polarizability: 35.907814 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds