tricyclo[4.3.1.1^{3,8}]undecane-1-carboxylic acid

• ChemBase ID: 34789
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: C12(C(=O)O)CC3CC(C1)CCC(C2)C3
• Canonical SMILES: OC(=O)C12CC3CCC(C1)CC(C2)C3
• InChI: InChI=1S/C12H18O2/c13-11(14)12-5-8-1-2-9(6-12)4-10(3-8)7-12/h8-10H,1-7H2,(H,13,14)
• InChIKey: STNYGMDZVYBFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[4.3.1.1^{3,8}]undecane-1-carboxylic acid
• IUPAC Traditional name: tricyclo[4.3.1.1^{3,8}]undecane-1-carboxylic acid
• Synonyms: Tricyclo[4.3.1.1~3,8~]undecane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00571592
• PubChem SID: 160998096
• PubChem CID: 541956

CALCULATED PROPERTIES

• Acid pKa: 4.6878567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9507828
• LogD (pH = 7.4): 0.17292212
• Log P: 2.8243449
• Molar Refractivity: 52.9893 cm^3
• Polarizability: 21.160091 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