(3R)-3-(2H3)methylheptanoic acid

• ChemBase ID: 173758
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: OC(=O)C[C@@H](CCCC)C
• Canonical SMILES: CCCC[C@H](CC(=O)O)C
• InChI: InChI=1S/C8H16O2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1
• InChIKey: DVESMWJFKVAFSP-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(^2H₃)methylheptanoic acid
• IUPAC Traditional name: (3R)-3-(^2H₃)methylheptanoic acid
• Synonyms: (S)-(-)-3-Methylheptanoic Acid-d3; (S)-3-Methyl-heptanoic Acid-d3; (S)-3-Methylheptanoic Acid-d3

Database IDs

• PubChem SID: 164229668
• PubChem CID: 71750368

CALCULATED PROPERTIES

• Acid pKa: 5.1892667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.059132
• LogD (pH = 7.4): 0.3494477
• Log P: 2.5424838
• Molar Refractivity: 40.2232 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - M311937

Intermediate in the preparation of Prostaglandin derivatives.

REFERENCES

• Tanaka, T., et al.: Chem. Pharm. Bull., 33, 2359 (1985)