(2E)-3-cyclopropylbut-2-enoic acid

• ChemBase ID: 261375
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1(/C(=C/C(=O)O)/C)CC1
• Canonical SMILES: C/C(=C\C(=O)O)/C1CC1
• InChI: InChI=1S/C7H10O2/c1-5(4-7(8)9)6-2-3-6/h4,6H,2-3H2,1H3,(H,8,9)/b5-4+
• InChIKey: VADJFJIXYOTWIQ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-cyclopropylbut-2-enoic acid
• IUPAC Traditional name: (2E)-3-cyclopropylbut-2-enoic acid
• Synonyms: 3-cyclopropylbut-2-enoic acid

Database IDs

• MDL Number: MFCD11172819
• PubChem SID: 164317285
• PubChem CID: 13082642

CALCULATED PROPERTIES

• Acid pKa: 4.9039435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7371374
• LogD (pH = 7.4): -1.0281756
• Log P: 1.4308054
• Molar Refractivity: 34.5943 cm^3
• Polarizability: 13.175363 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.723

Product Information

• Purity: 95%