2,2-dichloroethenyl ethyl prop-2-enyl phosphate

C7H11Cl2O4P — CID 88761534

IUPAC2,2-dichloroethenyl ethyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OC=C(Cl)Cl)OCC
InChIInChI=1S/C7H11Cl2O4P/c1-3-5-12-14(10,11-4-2)13-6-7(8)9/h3,6H,1,4-5H2,2H3
InChIKeyGOBZIPUYIRDLLT-UHFFFAOYSA-N
MW261.04 g/mol
LogP3.63
Rot. Bonds7

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

2,2-dichloroethenyl ethyl prop-2-enyl phosphate (PubChem CID 88761534) has the molecular formula C7H11Cl2O4P and a molecular weight of 261.04 g/mol. Its IUPAC name is 2,2-dichloroethenyl ethyl prop-2-enyl phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl ethyl prop-2-enyl phosphate
PubChem CID88761534
Molecular FormulaC7H11Cl2O4P
Molecular Weight261.04 g/mol
Exact Mass259.98
IUPAC Name2,2-dichloroethenyl ethyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OC=C(Cl)Cl)OCC
InChIInChI=1S/C7H11Cl2O4P/c1-3-5-12-14(10,11-4-2)13-6-7(8)9/h3,6H,1,4-5H2,2H3
InChIKeyGOBZIPUYIRDLLT-UHFFFAOYSA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.04
LogP ≤ 53.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethenyl ethyl prop-2-enyl phosphate?
The IUPAC name of 2,2-dichloroethenyl ethyl prop-2-enyl phosphate (CID 88761534) is 2,2-dichloroethenyl ethyl prop-2-enyl phosphate.
What is the SMILES notation for 2,2-dichloroethenyl ethyl prop-2-enyl phosphate?
The canonical SMILES for 2,2-dichloroethenyl ethyl prop-2-enyl phosphate is C=CCOP(=O)(OC=C(Cl)Cl)OCC.
What is the InChIKey of 2,2-dichloroethenyl ethyl prop-2-enyl phosphate?
The InChIKey is GOBZIPUYIRDLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2O4P/c1-3-5-12-14(10,11-4-2)13-6-7(8)9/h3,6H,1,4-5H2,2H3.
What are the key properties of 2,2-dichloroethenyl ethyl prop-2-enyl phosphate?
2,2-dichloroethenyl ethyl prop-2-enyl phosphate has a molecular weight of 261.04 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl ethyl prop-2-enyl phosphate is sourced from PubChem (CID 88761534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).