3-(butylcarbamoyl)prop-2-enoic acid

• ChemBase ID: 112437
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: CCCCNC(=O)/C=C/C(=O)O
• Canonical SMILES: CCCCNC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-2-3-6-9-7(10)4-5-8(11)12/h4-5H,2-3,6H2,1H3,(H,9,10)(H,11,12)
• InChIKey: BEWIWYDBTBVVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butylcarbamoyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(butylcarbamoyl)prop-2-enoic acid
• Synonyms: N,n-BUTYL MALEAMIC ACID

Database IDs

• PubChem SID: 162106675
• PubChem CID: 5875651

CALCULATED PROPERTIES

• Acid pKa: 3.8622823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9447518
• LogD (pH = 7.4): -2.5341532
• Log P: 0.6997181
• Molar Refractivity: 45.1995 cm^3
• Polarizability: 16.997044 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223935

MP Biomedicals Rare Chemical collection