1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxadodecan-12-ol

• ChemBase ID: 4237
• Molecular Formular: C22H38O5
• Molecular Mass: 382.53412
• Monoisotopic Mass: 382.27192432
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCO)cc1
• Canonical SMILES: OCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C22H38O5/c1-21(2,3)18-22(4,5)19-6-8-20(9-7-19)27-17-16-26-15-14-25-13-12-24-11-10-23/h6-9,23H,10-18H2,1-5H3
• InChIKey: UYDLBVPAAFVANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxadodecan-12-ol
• IUPAC Traditional name: octylphenoxy polyethoxyethanol
• Synonyms: alkylphenol-hydroxypolyoxyetheylene; Anapoe-305; Octylphenoxy polyethoxyethanol

Database IDs

• CAS Number: 9036-19-5
• PubChem SID: 46505911; 160967669
• PubChem CID: 628327

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.005806
• LogD (pH = 7.4): 4.005806
• Log P: 4.005806
• Molar Refractivity: 108.8356 cm^3
• Polarizability: 43.08517 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.16
• LOG S: -5.2
• Solubility (Water): 2.39e-03 g/l

DETAILS

DrugBank - DB04682

Drug information: experimental