(1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

• ChemBase ID: 163562
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: [C@@H]1(CC[C@](C1(C)C)(C)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CC[C@](C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10-/m1/s1
• InChIKey: LSPHULWDVZXLIL-LHLIQPBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
• IUPAC Traditional name: (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
• Synonyms: (1S,3R)-1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic Acid; cis-(-)-Camphoric Acid; (-)-Camphoric Acid; L-Camphoric Acid; (1S,3R)-Camphoric Acid

Database IDs

• CAS Number: 560-09-8
• PubChem SID: 162257697
• PubChem CID: 700668

CALCULATED PROPERTIES

• Acid pKa: 4.06621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4023106
• LogD (pH = 7.4): -3.8919137
• Log P: 1.8114128
• Molar Refractivity: 49.0095 cm^3
• Polarizability: 19.531307 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 175-178°C

Safety Information

• Storage Condition: Refrigerator