4-[2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 11490
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: O=C(CCC(=O)N1C(C=CCC1CC=C)CC=C)O
• Canonical SMILES: C=CCC1CC=CC(N1C(=O)CCC(=O)O)CC=C
• InChI: InChI=1S/C15H21NO3/c1-3-6-12-8-5-9-13(7-4-2)16(12)14(17)10-11-15(18)19/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,18,19)
• InChIKey: WBXPWEDSQDDQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-(2,6-Diallyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxo-butyric acid

Database IDs

• CAS Number: 436088-29-8
• MDL Number: MFCD01119729
• PubChem SID: 160974797
• PubChem CID: 3115390

CALCULATED PROPERTIES

• Acid pKa: 4.760749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2343556
• LogD (pH = 7.4): -0.5420182
• Log P: 2.0456347
• Molar Refractivity: 75.433 cm^3
• Polarizability: 28.625546 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false