3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid

• ChemBase ID: 128953
• Molecular Formular: C6H13O7P
• Molecular Mass: 228.136981
• Monoisotopic Mass: 228.03988939
• SMILES: CC(CCOP(=O)(O)O)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(CCOP(=O)(O)O)(O)C
• InChI: InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)
• InChIKey: OKZYCXHTTZZYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid
• IUPAC Traditional name: phosphomevalonic acid
• Synonyms: Phosphomevalonic acid

Database IDs

• CAS Number: 1189-94-2
• PubChem SID: 162223255
• PubChem CID: 476
• MeSH Name: Phosphomevalonic+acid
• Wikipedia Title: Phosphomevalonic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.7109013
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.8524523
• LogD (pH = 7.4): -7.22883
• Log P: -1.2169456
• Molar Refractivity: 45.3843 cm^3
• Polarizability: 18.25512 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true