(2E)-hept-2-enoic acid

• ChemBase ID: 8480
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=C\CCCC)/C(=O)O
• Canonical SMILES: CCCC/C=C/C(=O)O
• InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
• InChIKey: YURNCBVQZBJDAJ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-hept-2-enoic acid
• IUPAC Traditional name: (E)-2-heptenoic acid
• Synonyms: 2-Heptenoic acid

Database IDs

• CAS Number: 18999-28-5
• MDL Number: MFCD00014019
• PubChem SID: 160971787
• PubChem CID: 5282709

CALCULATED PROPERTIES

• Acid pKa: 5.196747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7749414
• LogD (pH = 7.4): 0.067346215
• Log P: 2.2532883
• Molar Refractivity: 36.7679 cm^3
• Polarizability: 13.895591 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%