diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate

C8H12Cl3O4P — CID 3017809

IUPACdiethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate
SMILESCCOP(=O)(OC=C(Cl)C=C(Cl)Cl)OCC
InChIInChI=1S/C8H12Cl3O4P/c1-3-13-16(12,14-4-2)15-6-7(9)5-8(10)11/h5-6H,3-4H2,1-2H3
InChIKeyOBOWFNLWGVYPDT-UHFFFAOYSA-N
MW309.51 g/mol
LogP4.58
Rot. Bonds7

About diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate

diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate (PubChem CID 3017809) has the molecular formula C8H12Cl3O4P and a molecular weight of 309.51 g/mol. Its IUPAC name is diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate.

Molecular Properties

Compound Namediethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate
PubChem CID3017809
Molecular FormulaC8H12Cl3O4P
Molecular Weight309.51 g/mol
Exact Mass307.95
IUPAC Namediethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate
SMILESCCOP(=O)(OC=C(Cl)C=C(Cl)Cl)OCC
InChIInChI=1S/C8H12Cl3O4P/c1-3-13-16(12,14-4-2)15-6-7(9)5-8(10)11/h5-6H,3-4H2,1-2H3
InChIKeyOBOWFNLWGVYPDT-UHFFFAOYSA-N
XLogP4.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate?
The IUPAC name of diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate (CID 3017809) is diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate.
What is the SMILES notation for diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate?
The canonical SMILES for diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate is CCOP(=O)(OC=C(Cl)C=C(Cl)Cl)OCC.
What is the InChIKey of diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate?
The InChIKey is OBOWFNLWGVYPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3O4P/c1-3-13-16(12,14-4-2)15-6-7(9)5-8(10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate?
diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate has a molecular weight of 309.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate is sourced from PubChem (CID 3017809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).