pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid

• ChemBase ID: 284474
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C12C3C4C5C(C1CC5C2C4)C3C(=O)O
• Canonical SMILES: OC(=O)C1C2C3C4C1C1C2CC3C1C4
• InChI: InChI=1S/C12H14O2/c13-12(14)11-9-5-1-3-4-2-6(7(3)9)10(11)8(4)5/h3-11H,1-2H2,(H,13,14)
• InChIKey: JXRLEFMPOXWIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[6.3.0.0^2,^6.0^3,^1^0.0^5,^9]undecane-4-carboxylic acid
• IUPAC Traditional name: pentacyclo[6.3.0.0^2,^6.0^3,^1^0.0^5,^9]undecane-4-carboxylic acid
• Synonyms: pentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane-4-carboxylic acid

Database IDs

• MDL Number: MFCD20264539
• PubChem SID: 180670005
• PubChem CID: 13844016

CALCULATED PROPERTIES

• Acid pKa: 4.384991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14774872
• LogD (pH = 7.4): -1.9018276
• Log P: 0.9976997
• Molar Refractivity: 49.2229 cm^3
• Polarizability: 19.71905 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.236

Product Information

• Purity: 95%