bis(2,2-diethylhexyl) phenyl phosphate

C26H47O4P — CID 140887770

IUPACbis(2,2-diethylhexyl) phenyl phosphate
SMILESCCCCC(CC)(CC)COP(=O)(OCC(CC)(CC)CCCC)Oc1ccccc1
InChIInChI=1S/C26H47O4P/c1-7-13-20-25(9-3,10-4)22-28-31(27,30-24-18-16-15-17-19-24)29-23-26(11-5,12-6)21-14-8-2/h15-19H,7-14,20-23H2,1-6H3
InChIKeyQPUVNRDSWCLNCI-UHFFFAOYSA-N
MW454.63 g/mol
LogP9.20
Rot. Bonds18

About bis(2,2-diethylhexyl) phenyl phosphate

bis(2,2-diethylhexyl) phenyl phosphate (PubChem CID 140887770) has the molecular formula C26H47O4P and a molecular weight of 454.63 g/mol. Its IUPAC name is bis(2,2-diethylhexyl) phenyl phosphate.

Molecular Properties

Compound Namebis(2,2-diethylhexyl) phenyl phosphate
PubChem CID140887770
Molecular FormulaC26H47O4P
Molecular Weight454.63 g/mol
Exact Mass454.32
IUPAC Namebis(2,2-diethylhexyl) phenyl phosphate
SMILESCCCCC(CC)(CC)COP(=O)(OCC(CC)(CC)CCCC)Oc1ccccc1
InChIInChI=1S/C26H47O4P/c1-7-13-20-25(9-3,10-4)22-28-31(27,30-24-18-16-15-17-19-24)29-23-26(11-5,12-6)21-14-8-2/h15-19H,7-14,20-23H2,1-6H3
InChIKeyQPUVNRDSWCLNCI-UHFFFAOYSA-N
XLogP9.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.63
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

heptyl pentyl phenyl phosphate
CID 21454681
hexyl diphenyl phosphate
CID 13389453
bis(2-methylbutan-2-yl) phenyl phosphate
CID 174786523
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
CID 3058504
dihexan-2-yl phenyl phosphate
CID 68798686
(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
CID 69156969
octadecyl phenyl phosphono phosphate
CID 174802974
[3-(chloromethyl)-3-ethylheptoxy]benzene
CID 66034921
(octylamino) diphenyl phosphate
CID 23023277
2-ethylhexyl diphenyl phosphate;phosphoric acid
CID 172820434
[butyl(propyl)phosphoryl]oxybenzene
CID 23081695

Frequently Asked Questions

What is the IUPAC name of bis(2,2-diethylhexyl) phenyl phosphate?
The IUPAC name of bis(2,2-diethylhexyl) phenyl phosphate (CID 140887770) is bis(2,2-diethylhexyl) phenyl phosphate.
What is the SMILES notation for bis(2,2-diethylhexyl) phenyl phosphate?
The canonical SMILES for bis(2,2-diethylhexyl) phenyl phosphate is CCCCC(CC)(CC)COP(=O)(OCC(CC)(CC)CCCC)Oc1ccccc1.
What is the InChIKey of bis(2,2-diethylhexyl) phenyl phosphate?
The InChIKey is QPUVNRDSWCLNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47O4P/c1-7-13-20-25(9-3,10-4)22-28-31(27,30-24-18-16-15-17-19-24)29-23-26(11-5,12-6)21-14-8-2/h15-19H,7-14,20-23H2,1-6H3.
What are the key properties of bis(2,2-diethylhexyl) phenyl phosphate?
bis(2,2-diethylhexyl) phenyl phosphate has a molecular weight of 454.63 g/mol, XLogP of 9.20, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-diethylhexyl) phenyl phosphate is sourced from PubChem (CID 140887770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).