spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-ene-5-carboxylic acid

• ChemBase ID: 17256
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C12(C3C(CC1C=C3)C(=O)O)CC2
• Canonical SMILES: OC(=O)C1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C10H12O2/c11-9(12)7-5-6-1-2-8(7)10(6)3-4-10/h1-2,6-8H,3-5H2,(H,11,12)
• InChIKey: GUQRBBFSKQZSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-ene-5-carboxylic acid
• IUPAC Traditional name: spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-ene-5-carboxylic acid
• Synonyms: Spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-ene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08274642
• PubChem SID: 160980563
• PubChem CID: 3159707

CALCULATED PROPERTIES

• Acid pKa: 4.5225453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29758948
• LogD (pH = 7.4): -1.4733428
• Log P: 1.3173188
• Molar Refractivity: 44.878 cm^3
• Polarizability: 17.241571 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false