({hydroxy[(3-methylbut-2-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid

• ChemBase ID: 1557
• Molecular Formular: C5H12O7P2
• Molecular Mass: 246.092102
• Monoisotopic Mass: 246.00582598
• SMILES: C(O[P@@](=O)(O)OP(=O)(O)O)C=C(C)C
• Canonical SMILES: CC(=CCO[P@](=O)(OP(=O)(O)O)O)C
• InChI: InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
• InChIKey: CBIDRCWHNCKSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({hydroxy[(3-methylbut-2-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid
• IUPAC Traditional name: dimethylallyl-diphosphate
• Synonyms: Dimethylallyl Diphosphate

Database IDs

• CAS Number: 358-72-5
• PubChem SID: 46507688; 160965014
• PubChem CID: 647

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7472192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.120828
• LogD (pH = 7.4): -4.746938
• Log P: 0.2973045
• Molar Refractivity: 49.1253 cm^3
• Polarizability: 19.481281 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.3
• LOG S: -1.58
• Solubility (Water): 6.54e+00 g/l

DETAILS

DrugBank - DB01785

Drug information: experimental