diethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate

C8H12Cl3O4P — CID 6365643

IUPACdiethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
SMILESCCOP(=O)(O/C=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/b7-6-
InChIKeyOBOWFNLWGVYPDT-SREVYHEPSA-N
MW309.51 g/mol
LogP4.58
Rot. Bonds7

About diethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate

diethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate (PubChem CID 6365643) has the molecular formula C8H12Cl3O4P and a molecular weight of 309.51 g/mol. Its IUPAC name is diethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate.

Molecular Properties

Compound Namediethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
PubChem CID6365643
Molecular FormulaC8H12Cl3O4P
Molecular Weight309.51 g/mol
Exact Mass307.95
IUPAC Namediethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
SMILESCCOP(=O)(O/C=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/b7-6-
InChIKeyOBOWFNLWGVYPDT-SREVYHEPSA-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 [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The IUPAC name of diethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate (CID 6365643) is diethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate.
What is the SMILES notation for diethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The canonical SMILES for diethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate is CCOP(=O)(O/C=C(\Cl)C=C(Cl)Cl)OCC.
What is the InChIKey of diethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The InChIKey is OBOWFNLWGVYPDT-SREVYHEPSA-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/b7-6-.
What are the key properties of diethyl [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
diethyl [(1Z)-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 [(1Z)-2,4,4-trichlorobuta-1,3-dienyl] phosphate is sourced from PubChem (CID 6365643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).