2-chloropropoxy-oxo-pent-4-enylphosphanium

C8H15ClO2P+ — CID 88760224

IUPAC2-chloropropoxy-oxo-pent-4-enylphosphanium
SMILESC=CCCC[P+](=O)OCC(C)Cl
InChIInChI=1S/C8H15ClO2P/c1-3-4-5-6-12(10)11-7-8(2)9/h3,8H,1,4-7H2,2H3/q+1
InChIKeyROIBLMFQNWLZLC-UHFFFAOYSA-N
MW209.63 g/mol
LogP3.34
Rot. Bonds7

About 2-chloropropoxy-oxo-pent-4-enylphosphanium

2-chloropropoxy-oxo-pent-4-enylphosphanium (PubChem CID 88760224) has the molecular formula C8H15ClO2P+ and a molecular weight of 209.63 g/mol. Its IUPAC name is 2-chloropropoxy-oxo-pent-4-enylphosphanium.

Molecular Properties

Compound Name2-chloropropoxy-oxo-pent-4-enylphosphanium
PubChem CID88760224
Molecular FormulaC8H15ClO2P+
Molecular Weight209.63 g/mol
Exact Mass209.05
IUPAC Name2-chloropropoxy-oxo-pent-4-enylphosphanium
SMILESC=CCCC[P+](=O)OCC(C)Cl
InChIInChI=1S/C8H15ClO2P/c1-3-4-5-6-12(10)11-7-8(2)9/h3,8H,1,4-7H2,2H3/q+1
InChIKeyROIBLMFQNWLZLC-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloropropoxy-oxo-pent-4-enylphosphanium?
The IUPAC name of 2-chloropropoxy-oxo-pent-4-enylphosphanium (CID 88760224) is 2-chloropropoxy-oxo-pent-4-enylphosphanium.
What is the SMILES notation for 2-chloropropoxy-oxo-pent-4-enylphosphanium?
The canonical SMILES for 2-chloropropoxy-oxo-pent-4-enylphosphanium is C=CCCC[P+](=O)OCC(C)Cl.
What is the InChIKey of 2-chloropropoxy-oxo-pent-4-enylphosphanium?
The InChIKey is ROIBLMFQNWLZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2P/c1-3-4-5-6-12(10)11-7-8(2)9/h3,8H,1,4-7H2,2H3/q+1.
What are the key properties of 2-chloropropoxy-oxo-pent-4-enylphosphanium?
2-chloropropoxy-oxo-pent-4-enylphosphanium has a molecular weight of 209.63 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropoxy-oxo-pent-4-enylphosphanium is sourced from PubChem (CID 88760224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).