[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid

• ChemBase ID: 6139
• Molecular Formular: C17H34O6P2
• Molecular Mass: 396.395782
• Monoisotopic Mass: 396.18306207
• SMILES: CCCCC/C=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C/CCCCC
• InChI: InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+
• InChIKey: PFKBXXKNHWTTCS-PHEQNACWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid
• IUPAC Traditional name: (6E,11E)-9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid
• Synonyms: (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID)

Database IDs

• PubChem SID: 99445000; 160969564
• PubChem CID: 25023881

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.147557
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.5316941
• LogD (pH = 7.4): -0.70163846
• Log P: 4.0603213
• Molar Refractivity: 104.1862 cm^3
• Polarizability: 39.968647 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.08
• LOG S: -2.4
• Solubility (Water): 1.57e+00 g/l

DETAILS

DrugBank - DB08529

Drug information: experimental