1-diethoxyphosphorylethenyl dimethyl phosphate

C8H18O7P2 — CID 3047931

IUPAC1-diethoxyphosphorylethenyl dimethyl phosphate
SMILESC=C(OP(=O)(OC)OC)P(=O)(OCC)OCC
InChIInChI=1S/C8H18O7P2/c1-6-13-16(9,14-7-2)8(3)15-17(10,11-4)12-5/h3,6-7H2,1-2,4-5H3
InChIKeyOVPRNIRGMWIYHU-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.14
Rot. Bonds9

About 1-diethoxyphosphorylethenyl dimethyl phosphate

1-diethoxyphosphorylethenyl dimethyl phosphate (PubChem CID 3047931) has the molecular formula C8H18O7P2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-diethoxyphosphorylethenyl dimethyl phosphate.

Molecular Properties

Compound Name1-diethoxyphosphorylethenyl dimethyl phosphate
PubChem CID3047931
Molecular FormulaC8H18O7P2
Molecular Weight288.17 g/mol
Exact Mass288.05
IUPAC Name1-diethoxyphosphorylethenyl dimethyl phosphate
SMILESC=C(OP(=O)(OC)OC)P(=O)(OCC)OCC
InChIInChI=1S/C8H18O7P2/c1-6-13-16(9,14-7-2)8(3)15-17(10,11-4)12-5/h3,6-7H2,1-2,4-5H3
InChIKeyOVPRNIRGMWIYHU-UHFFFAOYSA-N
XLogP3.14
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylethenyl dimethyl phosphate?
The IUPAC name of 1-diethoxyphosphorylethenyl dimethyl phosphate (CID 3047931) is 1-diethoxyphosphorylethenyl dimethyl phosphate.
What is the SMILES notation for 1-diethoxyphosphorylethenyl dimethyl phosphate?
The canonical SMILES for 1-diethoxyphosphorylethenyl dimethyl phosphate is C=C(OP(=O)(OC)OC)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylethenyl dimethyl phosphate?
The InChIKey is OVPRNIRGMWIYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O7P2/c1-6-13-16(9,14-7-2)8(3)15-17(10,11-4)12-5/h3,6-7H2,1-2,4-5H3.
What are the key properties of 1-diethoxyphosphorylethenyl dimethyl phosphate?
1-diethoxyphosphorylethenyl dimethyl phosphate has a molecular weight of 288.17 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylethenyl dimethyl phosphate is sourced from PubChem (CID 3047931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).