2,2-dichloroethenyl methyl prop-2-enyl phosphate

C6H9Cl2O4P — CID 88760740

IUPAC2,2-dichloroethenyl methyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OC)OC=C(Cl)Cl
InChIInChI=1S/C6H9Cl2O4P/c1-3-4-11-13(9,10-2)12-5-6(7)8/h3,5H,1,4H2,2H3
InChIKeyAPWQPRCDJWJLKU-UHFFFAOYSA-N
MW247.01 g/mol
LogP3.24
Rot. Bonds6

About 2,2-dichloroethenyl methyl prop-2-enyl phosphate

2,2-dichloroethenyl methyl prop-2-enyl phosphate (PubChem CID 88760740) has the molecular formula C6H9Cl2O4P and a molecular weight of 247.01 g/mol. Its IUPAC name is 2,2-dichloroethenyl methyl prop-2-enyl phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl methyl prop-2-enyl phosphate
PubChem CID88760740
Molecular FormulaC6H9Cl2O4P
Molecular Weight247.01 g/mol
Exact Mass245.96
IUPAC Name2,2-dichloroethenyl methyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OC)OC=C(Cl)Cl
InChIInChI=1S/C6H9Cl2O4P/c1-3-4-11-13(9,10-2)12-5-6(7)8/h3,5H,1,4H2,2H3
InChIKeyAPWQPRCDJWJLKU-UHFFFAOYSA-N
XLogP3.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.01
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dichloroethenyl methyl prop-2-enyl phosphate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethenyl methyl prop-2-enyl phosphate?
The IUPAC name of 2,2-dichloroethenyl methyl prop-2-enyl phosphate (CID 88760740) is 2,2-dichloroethenyl methyl prop-2-enyl phosphate.
What is the SMILES notation for 2,2-dichloroethenyl methyl prop-2-enyl phosphate?
The canonical SMILES for 2,2-dichloroethenyl methyl prop-2-enyl phosphate is C=CCOP(=O)(OC)OC=C(Cl)Cl.
What is the InChIKey of 2,2-dichloroethenyl methyl prop-2-enyl phosphate?
The InChIKey is APWQPRCDJWJLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl2O4P/c1-3-4-11-13(9,10-2)12-5-6(7)8/h3,5H,1,4H2,2H3.
What are the key properties of 2,2-dichloroethenyl methyl prop-2-enyl phosphate?
2,2-dichloroethenyl methyl prop-2-enyl phosphate has a molecular weight of 247.01 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl methyl prop-2-enyl phosphate is sourced from PubChem (CID 88760740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).