(1,5-13C2)pentanedioic acid

• ChemBase ID: 169721
• Molecular Formular: C5H8O4
• Molecular Mass: 134.09992968
• Monoisotopic Mass: 134.04896841
• SMILES: C(CC[13C](=O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)CCC[13C](=O)O
• InChI: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/i4+1,5+1
• InChIKey: JFCQEDHGNNZCLN-MQIHXRCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,5-^1^3C₂)pentanedioic acid
• IUPAC Traditional name: (1,5-^1^3C₂)pentanedioic acid
• Synonyms: Pentanedioic Acid-13C2; 1,3-Propanedicarboxylic Acid-13C2; 1,5-Pentanedioic Acid-13C2; NSC 9238-13C2; Glutaric Acid-1,5-13C2

Database IDs

• PubChem SID: 162263853
• PubChem CID: 45039352

CALCULATED PROPERTIES

• Acid pKa: 3.7599502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6758623
• LogD (pH = 7.4): -6.028321
• Log P: 0.046085697
• Molar Refractivity: 28.138 cm^3
• Polarizability: 11.171219 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether; Methanol
• Apperance: White Solid