(2R)-2-[2-(tert-butoxy)-2-oxoethyl]heptanoic acid

• ChemBase ID: 176354
• Molecular Formular: C13H24O4
• Molecular Mass: 244.32726
• Monoisotopic Mass: 244.16745925
• SMILES: OC(=O)[C@H](CCCCC)CC(=O)OC(C)(C)C
• Canonical SMILES: CCCCC[C@@H](C(=O)O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24O4/c1-5-6-7-8-10(12(15)16)9-11(14)17-13(2,3)4/h10H,5-9H2,1-4H3,(H,15,16)/t10-/m1/s1
• InChIKey: CQHZJKWUVXDPCX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(tert-butoxy)-2-oxoethyl]heptanoic acid
• IUPAC Traditional name: (2R)-2-[2-(tert-butoxy)-2-oxoethyl]heptanoic acid
• Synonyms: (2R)-Pentylbutanedioic Acid 4-(1,1-Dimethylethyl) Ester; 2-(R)-Pentylsuccinic Acid 4-tert-Butyl Ester

Database IDs

• CAS Number: 153427-69-1
• PubChem SID: 164232264
• PubChem CID: 10681747

CALCULATED PROPERTIES

• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 4.7318306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.286827
• LogD (pH = 7.4): 0.5095304
• Log P: 3.1226318
• Molar Refractivity: 65.0902 cm^3
• Polarizability: 25.97409 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Oil