(3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene

C10H16Cl3O3P — CID 88816843

IUPAC(3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene
SMILESCCCCP(=O)(O/C=C(/Cl)C=C(Cl)Cl)OCC
InChIInChI=1S/C10H16Cl3O3P/c1-3-5-6-17(14,15-4-2)16-8-9(11)7-10(12)13/h7-8H,3-6H2,1-2H3/b9-8+
InChIKeySUFRDLWYYUMFTP-CMDGGOBGSA-N
MW321.57 g/mol
LogP5.43
Rot. Bonds8

About (3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene

(3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene (PubChem CID 88816843) has the molecular formula C10H16Cl3O3P and a molecular weight of 321.57 g/mol. Its IUPAC name is (3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene.

Molecular Properties

Compound Name(3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene
PubChem CID88816843
Molecular FormulaC10H16Cl3O3P
Molecular Weight321.57 g/mol
Exact Mass319.99
IUPAC Name(3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene
SMILESCCCCP(=O)(O/C=C(/Cl)C=C(Cl)Cl)OCC
InChIInChI=1S/C10H16Cl3O3P/c1-3-5-6-17(14,15-4-2)16-8-9(11)7-10(12)13/h7-8H,3-6H2,1-2H3/b9-8+
InChIKeySUFRDLWYYUMFTP-CMDGGOBGSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene?
The IUPAC name of (3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene (CID 88816843) is (3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene.
What is the SMILES notation for (3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene?
The canonical SMILES for (3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene is CCCCP(=O)(O/C=C(/Cl)C=C(Cl)Cl)OCC.
What is the InChIKey of (3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene?
The InChIKey is SUFRDLWYYUMFTP-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H16Cl3O3P/c1-3-5-6-17(14,15-4-2)16-8-9(11)7-10(12)13/h7-8H,3-6H2,1-2H3/b9-8+.
What are the key properties of (3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene?
(3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene has a molecular weight of 321.57 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene is sourced from PubChem (CID 88816843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).