bicyclo[1.1.1]pentane-1,3-dicarboxylic acid

• ChemBase ID: 282835
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: C12(CC(C1)(C2)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C12CC(C1)(C2)C(=O)O
• InChI: InChI=1S/C7H8O4/c8-4(9)6-1-7(2-6,3-6)5(10)11/h1-3H2,(H,8,9)(H,10,11)
• InChIKey: SBLRPOGZAJTJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
• IUPAC Traditional name: bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
• Synonyms: bicyclo[1.1.1]pentane-1,3-dicarboxylic acid

Database IDs

• MDL Number: MFCD20621127
• PubChem SID: 180668366
• PubChem CID: 12820283

CALCULATED PROPERTIES

• Acid pKa: 3.5137033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.797051
• LogD (pH = 7.4): -5.964115
• Log P: 0.4274977
• Molar Refractivity: 33.4826 cm^3
• Polarizability: 13.39341 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.241

Product Information

• Purity: 95%