(1s,3s)-cyclobutane-1,3-dicarboxylic acid

• ChemBase ID: 263643
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: [C@@H]1(C(=O)O)C[C@H](C(=O)O)C1
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H](C1)C(=O)O
• InChI: InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+
• InChIKey: WYHYNUWZLKTEEY-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3s)-cyclobutane-1,3-dicarboxylic acid
• IUPAC Traditional name: (1s,3s)-cyclobutane-1,3-dicarboxylic acid
• Synonyms: cyclobutane-1,3-dicarboxylic acid

Database IDs

• MDL Number: MFCD11099894
• PubChem SID: 164319553
• PubChem CID: 137582

CALCULATED PROPERTIES

• Acid pKa: 3.6287217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.765511
• LogD (pH = 7.4): -6.0290346
• Log P: 0.22376369
• Molar Refractivity: 30.8838 cm^3
• Polarizability: 12.281904 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.058

Product Information

• Purity: 95%