2,2-dichloroethenyl prop-2-enyl propyl phosphate

C8H13Cl2O4P — CID 88760409

IUPAC2,2-dichloroethenyl prop-2-enyl propyl phosphate
SMILESC=CCOP(=O)(OC=C(Cl)Cl)OCCC
InChIInChI=1S/C8H13Cl2O4P/c1-3-5-12-15(11,13-6-4-2)14-7-8(9)10/h3,7H,1,4-6H2,2H3
InChIKeyNMTDLIJVZCYGQV-UHFFFAOYSA-N
MW275.07 g/mol
LogP4.02
Rot. Bonds8

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

2,2-dichloroethenyl prop-2-enyl propyl phosphate (PubChem CID 88760409) has the molecular formula C8H13Cl2O4P and a molecular weight of 275.07 g/mol. Its IUPAC name is 2,2-dichloroethenyl prop-2-enyl propyl phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl prop-2-enyl propyl phosphate
PubChem CID88760409
Molecular FormulaC8H13Cl2O4P
Molecular Weight275.07 g/mol
Exact Mass273.99
IUPAC Name2,2-dichloroethenyl prop-2-enyl propyl phosphate
SMILESC=CCOP(=O)(OC=C(Cl)Cl)OCCC
InChIInChI=1S/C8H13Cl2O4P/c1-3-5-12-15(11,13-6-4-2)14-7-8(9)10/h3,7H,1,4-6H2,2H3
InChIKeyNMTDLIJVZCYGQV-UHFFFAOYSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 54.02
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 prop-2-enyl propyl phosphate?
The IUPAC name of 2,2-dichloroethenyl prop-2-enyl propyl phosphate (CID 88760409) is 2,2-dichloroethenyl prop-2-enyl propyl phosphate.
What is the SMILES notation for 2,2-dichloroethenyl prop-2-enyl propyl phosphate?
The canonical SMILES for 2,2-dichloroethenyl prop-2-enyl propyl phosphate is C=CCOP(=O)(OC=C(Cl)Cl)OCCC.
What is the InChIKey of 2,2-dichloroethenyl prop-2-enyl propyl phosphate?
The InChIKey is NMTDLIJVZCYGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2O4P/c1-3-5-12-15(11,13-6-4-2)14-7-8(9)10/h3,7H,1,4-6H2,2H3.
What are the key properties of 2,2-dichloroethenyl prop-2-enyl propyl phosphate?
2,2-dichloroethenyl prop-2-enyl propyl phosphate has a molecular weight of 275.07 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl prop-2-enyl propyl phosphate is sourced from PubChem (CID 88760409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).