[2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate

C8H14Cl3O5P — CID 54308055

IUPAC[2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(OC(C)Cl)=C(Cl)Cl
InChIInChI=1S/C8H14Cl3O5P/c1-4-13-17(12,14-5-2)16-8(7(10)11)15-6(3)9/h6H,4-5H2,1-3H3
InChIKeySIXVRXXTQZYVEZ-UHFFFAOYSA-N
MW327.53 g/mol
LogP4.39
Rot. Bonds8

About [2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate

[2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate (PubChem CID 54308055) has the molecular formula C8H14Cl3O5P and a molecular weight of 327.53 g/mol. Its IUPAC name is [2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate.

Molecular Properties

Compound Name[2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate
PubChem CID54308055
Molecular FormulaC8H14Cl3O5P
Molecular Weight327.53 g/mol
Exact Mass325.96
IUPAC Name[2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(OC(C)Cl)=C(Cl)Cl
InChIInChI=1S/C8H14Cl3O5P/c1-4-13-17(12,14-5-2)16-8(7(10)11)15-6(3)9/h6H,4-5H2,1-3H3
InChIKeySIXVRXXTQZYVEZ-UHFFFAOYSA-N
XLogP4.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2,2-dichloro-1-(1-chloroethoxy)ethenyl] 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

1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
3-chloro-2-diethoxyphosphorylbutan-2-ol
CID 12591813
2-methylpropanamide;triethyl phosphate
CID 155316510
diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate
CID 12063547
[(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate
CID 7241710
diethoxyphosphoryl 2,2-dimethylpropanoate
CID 131858368
acetic acid;triethyl phosphate
CID 161446956
(1,2-dibromo-2,2-dichloroethyl) diethyl phosphate
CID 21398776
hexadecakis(oxygen(2-));rhenium;thorium(4+);tetrakis(triethyl phosphate)
CID 139152951
triethyl phosphate;bis(trimethylsilane)
CID 175760856
sulfur trioxide;triethyl phosphate
CID 86745268
diethyl 2-methoxyethyl phosphate
CID 547489

Frequently Asked Questions

What is the IUPAC name of [2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate?
The IUPAC name of [2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate (CID 54308055) is [2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate.
What is the SMILES notation for [2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate?
The canonical SMILES for [2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate is CCOP(=O)(OCC)OC(OC(C)Cl)=C(Cl)Cl.
What is the InChIKey of [2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate?
The InChIKey is SIXVRXXTQZYVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl3O5P/c1-4-13-17(12,14-5-2)16-8(7(10)11)15-6(3)9/h6H,4-5H2,1-3H3.
What are the key properties of [2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate?
[2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate has a molecular weight of 327.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate is sourced from PubChem (CID 54308055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).