4-hydroxy-3-[(1E)-prop-1-en-1-yl]benzoic acid

• ChemBase ID: 193507
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(c1cc(c(cc1)O)/C=C/C)O
• Canonical SMILES: C/C=C/c1cc(ccc1O)C(=O)O
• InChI: InChI=1S/C10H10O3/c1-2-3-7-6-8(10(12)13)4-5-9(7)11/h2-6,11H,1H3,(H,12,13)/b3-2+
• InChIKey: TVCLZDLCXCCEPN-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[(1E)-prop-1-en-1-yl]benzoic acid
• IUPAC Traditional name: 4-hydroxy-3-[(1E)-prop-1-en-1-yl]benzoic acid

Database IDs

• PubChem SID: 164249417
• PubChem CID: 906569

CALCULATED PROPERTIES

• Acid pKa: 4.3299794
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2540283
• LogD (pH = 7.4): -0.4933828
• Log P: 2.4506004
• Molar Refractivity: 50.6549 cm^3
• Polarizability: 18.617392 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds