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

C6H8Cl3O4P — CID 88817079

IUPACdimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
SMILESCOP(=O)(OC)O/C=C(/Cl)C=C(Cl)Cl
InChIInChI=1S/C6H8Cl3O4P/c1-11-14(10,12-2)13-4-5(7)3-6(8)9/h3-4H,1-2H3/b5-4+
InChIKeyUSKOIKHKQISPHC-SNAWJCMRSA-N
MW281.46 g/mol
LogP3.80
Rot. Bonds5

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

dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate (PubChem CID 88817079) has the molecular formula C6H8Cl3O4P and a molecular weight of 281.46 g/mol. Its IUPAC name is dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate.

Molecular Properties

Compound Namedimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
PubChem CID88817079
Molecular FormulaC6H8Cl3O4P
Molecular Weight281.46 g/mol
Exact Mass279.92
IUPAC Namedimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
SMILESCOP(=O)(OC)O/C=C(/Cl)C=C(Cl)Cl
InChIInChI=1S/C6H8Cl3O4P/c1-11-14(10,12-2)13-4-5(7)3-6(8)9/h3-4H,1-2H3/b5-4+
InChIKeyUSKOIKHKQISPHC-SNAWJCMRSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.80
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 dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The IUPAC name of dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate (CID 88817079) is dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate.
What is the SMILES notation for dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The canonical SMILES for dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate is COP(=O)(OC)O/C=C(/Cl)C=C(Cl)Cl.
What is the InChIKey of dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The InChIKey is USKOIKHKQISPHC-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H8Cl3O4P/c1-11-14(10,12-2)13-4-5(7)3-6(8)9/h3-4H,1-2H3/b5-4+.
What are the key properties of dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate has a molecular weight of 281.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate is sourced from PubChem (CID 88817079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).