(2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate

C22H40O8P2 — CID 58527776

IUPAC(2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1cc(C(C)(C)C)c(OP(=O)(OCC)OCC)cc1C(C)(C)C
InChIInChI=1S/C22H40O8P2/c1-11-25-31(23,26-12-2)29-19-15-18(22(8,9)10)20(16-17(19)21(5,6)7)30-32(24,27-13-3)28-14-4/h15-16H,11-14H2,1-10H3
InChIKeyMASHVQGHNWZVDK-UHFFFAOYSA-N
MW494.50 g/mol
LogP7.40
Rot. Bonds12

About (2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate

(2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate (PubChem CID 58527776) has the molecular formula C22H40O8P2 and a molecular weight of 494.50 g/mol. Its IUPAC name is (2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate.

Molecular Properties

Compound Name(2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate
PubChem CID58527776
Molecular FormulaC22H40O8P2
Molecular Weight494.50 g/mol
Exact Mass494.22
IUPAC Name(2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1cc(C(C)(C)C)c(OP(=O)(OCC)OCC)cc1C(C)(C)C
InChIInChI=1S/C22H40O8P2/c1-11-25-31(23,26-12-2)29-19-15-18(22(8,9)10)20(16-17(19)21(5,6)7)30-32(24,27-13-3)28-14-4/h15-16H,11-14H2,1-10H3
InChIKeyMASHVQGHNWZVDK-UHFFFAOYSA-N
XLogP7.40
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate?
The IUPAC name of (2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate (CID 58527776) is (2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate.
What is the SMILES notation for (2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate?
The canonical SMILES for (2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate is CCOP(=O)(OCC)Oc1cc(C(C)(C)C)c(OP(=O)(OCC)OCC)cc1C(C)(C)C.
What is the InChIKey of (2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate?
The InChIKey is MASHVQGHNWZVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O8P2/c1-11-25-31(23,26-12-2)29-19-15-18(22(8,9)10)20(16-17(19)21(5,6)7)30-32(24,27-13-3)28-14-4/h15-16H,11-14H2,1-10H3.
What are the key properties of (2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate?
(2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate has a molecular weight of 494.50 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate is sourced from PubChem (CID 58527776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).