ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate

C7H10Cl3O4P — CID 88817238

IUPACethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
SMILESCCOP(=O)(OC)O/C=C(/Cl)C=C(Cl)Cl
InChIInChI=1S/C7H10Cl3O4P/c1-3-13-15(11,12-2)14-5-6(8)4-7(9)10/h4-5H,3H2,1-2H3/b6-5+
InChIKeyTWVCYAIAUBMFNG-AATRIKPKSA-N
MW295.49 g/mol
LogP4.19
Rot. Bonds6

About ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate

ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate (PubChem CID 88817238) has the molecular formula C7H10Cl3O4P and a molecular weight of 295.49 g/mol. Its IUPAC name is ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate.

Molecular Properties

Compound Nameethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
PubChem CID88817238
Molecular FormulaC7H10Cl3O4P
Molecular Weight295.49 g/mol
Exact Mass293.94
IUPAC Nameethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
SMILESCCOP(=O)(OC)O/C=C(/Cl)C=C(Cl)Cl
InChIInChI=1S/C7H10Cl3O4P/c1-3-13-15(11,12-2)14-5-6(8)4-7(9)10/h4-5H,3H2,1-2H3/b6-5+
InChIKeyTWVCYAIAUBMFNG-AATRIKPKSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.19
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 ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The IUPAC name of ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate (CID 88817238) is ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate.
What is the SMILES notation for ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The canonical SMILES for ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate is CCOP(=O)(OC)O/C=C(/Cl)C=C(Cl)Cl.
What is the InChIKey of ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The InChIKey is TWVCYAIAUBMFNG-AATRIKPKSA-N. The full InChI is InChI=1S/C7H10Cl3O4P/c1-3-13-15(11,12-2)14-5-6(8)4-7(9)10/h4-5H,3H2,1-2H3/b6-5+.
What are the key properties of ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate has a molecular weight of 295.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate is sourced from PubChem (CID 88817238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).