[({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methyl]phosphonic acid

• ChemBase ID: 5407
• Molecular Formular: C17H30NO5P
• Molecular Mass: 359.397561
• Monoisotopic Mass: 359.1861597
• SMILES: CC(=CCC/C(=C/CC/C(=C/CONC(=O)CP(=O)(O)O)/C)/C)C
• Canonical SMILES: C/C(=C\CONC(=O)CP(=O)(O)O)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+
• InChIKey: JAOBYUCYSAOLHS-XGGJEREUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methyl]phosphonic acid
• IUPAC Traditional name: ({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methylphosphonic acid
• Synonyms: [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID

Database IDs

• PubChem SID: 99444242; 160968836
• PubChem CID: 445015

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6571815
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.21903034
• LogD (pH = 7.4): -0.61364025
• Log P: 2.605914
• Molar Refractivity: 98.4265 cm^3
• Polarizability: 37.41422 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.79
• LOG S: -4.91
• Solubility (Water): 4.40e-03 g/l

DETAILS

DrugBank - DB07771

Drug information: experimental