(2Z)-4-oxo-4-(piperidin-1-yl)but-2-enoic acid

• ChemBase ID: 239057
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C(=O)(N1CCCCC1)/C=C\C(=O)O
• Canonical SMILES: O=C(N1CCCCC1)/C=C\C(=O)O
• InChI: InChI=1S/C9H13NO3/c11-8(4-5-9(12)13)10-6-2-1-3-7-10/h4-5H,1-3,6-7H2,(H,12,13)/b5-4-
• InChIKey: LNEPTWPSDGUMLS-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-oxo-4-(piperidin-1-yl)but-2-enoic acid
• IUPAC Traditional name: (2Z)-4-oxo-4-(piperidin-1-yl)but-2-enoic acid
• Synonyms: (2Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid

Database IDs

• MDL Number: MFCD00465269
• PubChem SID: 164294967
• PubChem CID: 1678778

CALCULATED PROPERTIES

• Acid pKa: 3.7605977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2985569
• LogD (pH = 7.4): -2.8337786
• Log P: 0.44986132
• Molar Refractivity: 48.3646 cm^3
• Polarizability: 18.113321 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%