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

• ChemBase ID: 11670
• 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(C2=C)(C)C
• InChI: InChI=1S/C11H16O2/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13/h8H,1,4-6H2,2-3H3,(H,12,13)
• InChIKey: JBNCRMFOHKBEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: 3,3-Dimethyl-2-methylene-bicyclo[2.2.1]-heptane-1-carboxylic acid; 3,3-dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxylic acid; 3,3-Dimethyl-2-methylene-bicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• CAS Number: 10309-20-3
• MDL Number: MFCD06799423
• PubChem SID: 160974977
• PubChem CID: 139125

CALCULATED PROPERTIES

• Acid pKa: 4.6877465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4776773
• LogD (pH = 7.4): -0.3001834
• 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

Physical Property

• Partition Coefficient: 2.536

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds