2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 197554
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: C12(C(C(=C)C(C1)CC2)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C1)C(=C)C2(C)C
• InChI: InChI=1S/C11H16O2/c1-7-8-4-5-11(6-8,9(12)13)10(7,2)3/h8H,1,4-6H2,2-3H3,(H,12,13)
• InChIKey: ZZGALJOLYVMECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• PubChem SID: 164253464
• PubChem CID: 3637451

CALCULATED PROPERTIES

• Acid pKa: 4.7383366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5210713
• LogD (pH = 7.4): -0.25605616
• Log P: 2.3513348
• Molar Refractivity: 49.8421 cm^3
• Polarizability: 19.801823 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds