dibutyl 1,2-dichloroethenyl phosphate

C10H19Cl2O4P — CID 54562823

IUPACdibutyl 1,2-dichloroethenyl phosphate
SMILESCCCCOP(=O)(OCCCC)OC(Cl)=CCl
InChIInChI=1S/C10H19Cl2O4P/c1-3-5-7-14-17(13,15-8-6-4-2)16-10(12)9-11/h9H,3-8H2,1-2H3
InChIKeyZRSXWECQLMXKHF-UHFFFAOYSA-N
MW305.14 g/mol
LogP5.02
Rot. Bonds10

About dibutyl 1,2-dichloroethenyl phosphate

dibutyl 1,2-dichloroethenyl phosphate (PubChem CID 54562823) has the molecular formula C10H19Cl2O4P and a molecular weight of 305.14 g/mol. Its IUPAC name is dibutyl 1,2-dichloroethenyl phosphate.

Molecular Properties

Compound Namedibutyl 1,2-dichloroethenyl phosphate
PubChem CID54562823
Molecular FormulaC10H19Cl2O4P
Molecular Weight305.14 g/mol
Exact Mass304.04
IUPAC Namedibutyl 1,2-dichloroethenyl phosphate
SMILESCCCCOP(=O)(OCCCC)OC(Cl)=CCl
InChIInChI=1S/C10H19Cl2O4P/c1-3-5-7-14-17(13,15-8-6-4-2)16-10(12)9-11/h9H,3-8H2,1-2H3
InChIKeyZRSXWECQLMXKHF-UHFFFAOYSA-N
XLogP5.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.14
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibutyl 1,2-dichloroethenyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibutyl 1,2-dichloroethenyl phosphate?
The IUPAC name of dibutyl 1,2-dichloroethenyl phosphate (CID 54562823) is dibutyl 1,2-dichloroethenyl phosphate.
What is the SMILES notation for dibutyl 1,2-dichloroethenyl phosphate?
The canonical SMILES for dibutyl 1,2-dichloroethenyl phosphate is CCCCOP(=O)(OCCCC)OC(Cl)=CCl.
What is the InChIKey of dibutyl 1,2-dichloroethenyl phosphate?
The InChIKey is ZRSXWECQLMXKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl2O4P/c1-3-5-7-14-17(13,15-8-6-4-2)16-10(12)9-11/h9H,3-8H2,1-2H3.
What are the key properties of dibutyl 1,2-dichloroethenyl phosphate?
dibutyl 1,2-dichloroethenyl phosphate has a molecular weight of 305.14 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 1,2-dichloroethenyl phosphate is sourced from PubChem (CID 54562823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).