2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium

C7H13ClO2P+ — CID 88762017

IUPAC2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium
SMILESC=CCC(C)[P+](=O)OCCCl
InChIInChI=1S/C7H13ClO2P/c1-3-4-7(2)11(9)10-6-5-8/h3,7H,1,4-6H2,2H3/q+1
InChIKeyLORDGWQGEBWUTL-UHFFFAOYSA-N
MW195.61 g/mol
LogP2.95
Rot. Bonds6

About 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium

2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium (PubChem CID 88762017) has the molecular formula C7H13ClO2P+ and a molecular weight of 195.61 g/mol. Its IUPAC name is 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium.

Molecular Properties

Compound Name2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium
PubChem CID88762017
Molecular FormulaC7H13ClO2P+
Molecular Weight195.61 g/mol
Exact Mass195.03
IUPAC Name2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium
SMILESC=CCC(C)[P+](=O)OCCCl
InChIInChI=1S/C7H13ClO2P/c1-3-4-7(2)11(9)10-6-5-8/h3,7H,1,4-6H2,2H3/q+1
InChIKeyLORDGWQGEBWUTL-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium 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 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium?
The IUPAC name of 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium (CID 88762017) is 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium.
What is the SMILES notation for 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium?
The canonical SMILES for 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium is C=CCC(C)[P+](=O)OCCCl.
What is the InChIKey of 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium?
The InChIKey is LORDGWQGEBWUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2P/c1-3-4-7(2)11(9)10-6-5-8/h3,7H,1,4-6H2,2H3/q+1.
What are the key properties of 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium?
2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium has a molecular weight of 195.61 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethoxy-oxo-pent-4-en-2-ylphosphanium is sourced from PubChem (CID 88762017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).