bis(2-methylbutan-2-yl) phenyl phosphate

C16H27O4P — CID 174786523

IUPACbis(2-methylbutan-2-yl) phenyl phosphate
SMILESCCC(C)(C)OP(=O)(Oc1ccccc1)OC(C)(C)CC
InChIInChI=1S/C16H27O4P/c1-7-15(3,4)19-21(17,20-16(5,6)8-2)18-14-12-10-9-11-13-14/h9-13H,7-8H2,1-6H3
InChIKeyQLWZLUQNIZXPED-UHFFFAOYSA-N
MW314.36 g/mol
LogP5.58
Rot. Bonds8

About bis(2-methylbutan-2-yl) phenyl phosphate

bis(2-methylbutan-2-yl) phenyl phosphate (PubChem CID 174786523) has the molecular formula C16H27O4P and a molecular weight of 314.36 g/mol. Its IUPAC name is bis(2-methylbutan-2-yl) phenyl phosphate.

Molecular Properties

Compound Namebis(2-methylbutan-2-yl) phenyl phosphate
PubChem CID174786523
Molecular FormulaC16H27O4P
Molecular Weight314.36 g/mol
Exact Mass314.16
IUPAC Namebis(2-methylbutan-2-yl) phenyl phosphate
SMILESCCC(C)(C)OP(=O)(Oc1ccccc1)OC(C)(C)CC
InChIInChI=1S/C16H27O4P/c1-7-15(3,4)19-21(17,20-16(5,6)8-2)18-14-12-10-9-11-13-14/h9-13H,7-8H2,1-6H3
InChIKeyQLWZLUQNIZXPED-UHFFFAOYSA-N
XLogP5.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.36
LogP ≤ 55.58
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

diphenoxyphosphoryl diphenyl phosphate;propane
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tert-butyl diethylamino phenyl phosphate
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triphenyl phosphate;hydrate
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bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
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2-methylpropane;triphenyl phosphate
CID 91193965
(3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate
CID 21412984
phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate
CID 20505103
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
bis(2,2-diethylhexyl) phenyl phosphate
CID 140887770
dimethyl phenyl phosphate;ethane;trimethyl phosphate
CID 90867053
methoxymethyl diphenyl phosphate
CID 18345572
dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
CID 3058504

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutan-2-yl) phenyl phosphate?
The IUPAC name of bis(2-methylbutan-2-yl) phenyl phosphate (CID 174786523) is bis(2-methylbutan-2-yl) phenyl phosphate.
What is the SMILES notation for bis(2-methylbutan-2-yl) phenyl phosphate?
The canonical SMILES for bis(2-methylbutan-2-yl) phenyl phosphate is CCC(C)(C)OP(=O)(Oc1ccccc1)OC(C)(C)CC.
What is the InChIKey of bis(2-methylbutan-2-yl) phenyl phosphate?
The InChIKey is QLWZLUQNIZXPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O4P/c1-7-15(3,4)19-21(17,20-16(5,6)8-2)18-14-12-10-9-11-13-14/h9-13H,7-8H2,1-6H3.
What are the key properties of bis(2-methylbutan-2-yl) phenyl phosphate?
bis(2-methylbutan-2-yl) phenyl phosphate has a molecular weight of 314.36 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbutan-2-yl) phenyl phosphate is sourced from PubChem (CID 174786523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).