(2,2-dichloro-1-diethoxyphosphorylethyl) acetate

C8H15Cl2O5P — CID 23418041

IUPAC(2,2-dichloro-1-diethoxyphosphorylethyl) acetate
SMILESCCOP(=O)(OCC)C(OC(C)=O)C(Cl)Cl
InChIInChI=1S/C8H15Cl2O5P/c1-4-13-16(12,14-5-2)8(7(9)10)15-6(3)11/h7-8H,4-5H2,1-3H3
InChIKeyVBKROEALXUBBMA-UHFFFAOYSA-N
MW293.08 g/mol
LogP2.95
Rot. Bonds7

About (2,2-dichloro-1-diethoxyphosphorylethyl) acetate

(2,2-dichloro-1-diethoxyphosphorylethyl) acetate (PubChem CID 23418041) has the molecular formula C8H15Cl2O5P and a molecular weight of 293.08 g/mol. Its IUPAC name is (2,2-dichloro-1-diethoxyphosphorylethyl) acetate.

Molecular Properties

Compound Name(2,2-dichloro-1-diethoxyphosphorylethyl) acetate
PubChem CID23418041
Molecular FormulaC8H15Cl2O5P
Molecular Weight293.08 g/mol
Exact Mass292.00
IUPAC Name(2,2-dichloro-1-diethoxyphosphorylethyl) acetate
SMILESCCOP(=O)(OCC)C(OC(C)=O)C(Cl)Cl
InChIInChI=1S/C8H15Cl2O5P/c1-4-13-16(12,14-5-2)8(7(9)10)15-6(3)11/h7-8H,4-5H2,1-3H3
InChIKeyVBKROEALXUBBMA-UHFFFAOYSA-N
XLogP2.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-diethoxyphosphorylethyl) acetate?
The IUPAC name of (2,2-dichloro-1-diethoxyphosphorylethyl) acetate (CID 23418041) is (2,2-dichloro-1-diethoxyphosphorylethyl) acetate.
What is the SMILES notation for (2,2-dichloro-1-diethoxyphosphorylethyl) acetate?
The canonical SMILES for (2,2-dichloro-1-diethoxyphosphorylethyl) acetate is CCOP(=O)(OCC)C(OC(C)=O)C(Cl)Cl.
What is the InChIKey of (2,2-dichloro-1-diethoxyphosphorylethyl) acetate?
The InChIKey is VBKROEALXUBBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2O5P/c1-4-13-16(12,14-5-2)8(7(9)10)15-6(3)11/h7-8H,4-5H2,1-3H3.
What are the key properties of (2,2-dichloro-1-diethoxyphosphorylethyl) acetate?
(2,2-dichloro-1-diethoxyphosphorylethyl) acetate has a molecular weight of 293.08 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-diethoxyphosphorylethyl) acetate is sourced from PubChem (CID 23418041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).