(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate

C13H30O8P2 — CID 518173

IUPAC(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate
SMILESCCOP(=O)(OCC)OCC(C)(C)COP(=O)(OCC)OCC
InChIInChI=1S/C13H30O8P2/c1-7-16-22(14,17-8-2)20-11-13(5,6)12-21-23(15,18-9-3)19-10-4/h7-12H2,1-6H3
InChIKeyZPBIIRXTRJJZTQ-UHFFFAOYSA-N
MW376.32 g/mol
LogP4.41
Rot. Bonds14

About (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate

(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate (PubChem CID 518173) has the molecular formula C13H30O8P2 and a molecular weight of 376.32 g/mol. Its IUPAC name is (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate.

Molecular Properties

Compound Name(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate
PubChem CID518173
Molecular FormulaC13H30O8P2
Molecular Weight376.32 g/mol
Exact Mass376.14
IUPAC Name(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate
SMILESCCOP(=O)(OCC)OCC(C)(C)COP(=O)(OCC)OCC
InChIInChI=1S/C13H30O8P2/c1-7-16-22(14,17-8-2)20-11-13(5,6)12-21-23(15,18-9-3)19-10-4/h7-12H2,1-6H3
InChIKeyZPBIIRXTRJJZTQ-UHFFFAOYSA-N
XLogP4.41
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
CID 87867305
hexadecakis(oxygen(2-));rhenium;thorium(4+);tetrakis(triethyl phosphate)
CID 139152951
triethyl phosphate;bis(trimethylsilane)
CID 175760856
sulfur trioxide;triethyl phosphate
CID 86745268
aluminum;triethyl phosphate;phosphate
CID 174993171
4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate
CID 21350518
acetic acid;triethyl phosphate
CID 161446956
ethyl methyl 2,2,2-trifluoroethyl phosphate
CID 87424600
[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] diethyl phosphate
CID 122456269
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
diethyl 2-methoxyethyl phosphate
CID 547489
diethoxyphosphoryl 2,2-dimethylpropanoate
CID 131858368

Frequently Asked Questions

What is the IUPAC name of (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate?
The IUPAC name of (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate (CID 518173) is (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate.
What is the SMILES notation for (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate?
The canonical SMILES for (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate is CCOP(=O)(OCC)OCC(C)(C)COP(=O)(OCC)OCC.
What is the InChIKey of (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate?
The InChIKey is ZPBIIRXTRJJZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30O8P2/c1-7-16-22(14,17-8-2)20-11-13(5,6)12-21-23(15,18-9-3)19-10-4/h7-12H2,1-6H3.
What are the key properties of (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate?
(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate has a molecular weight of 376.32 g/mol, XLogP of 4.41, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate is sourced from PubChem (CID 518173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).