3-chloro-1-diethoxyphosphorylprop-1-yne

C7H12ClO3P — CID 23272653

IUPAC3-chloro-1-diethoxyphosphorylprop-1-yne
SMILESCCOP(=O)(C#CCCl)OCC
InChIInChI=1S/C7H12ClO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-4,6H2,1-2H3
InChIKeyYCBRBCYLTGARBW-UHFFFAOYSA-N
MW210.60 g/mol
LogP2.45
Rot. Bonds4

About 3-chloro-1-diethoxyphosphorylprop-1-yne

3-chloro-1-diethoxyphosphorylprop-1-yne (PubChem CID 23272653) has the molecular formula C7H12ClO3P and a molecular weight of 210.60 g/mol. Its IUPAC name is 3-chloro-1-diethoxyphosphorylprop-1-yne.

Molecular Properties

Compound Name3-chloro-1-diethoxyphosphorylprop-1-yne
PubChem CID23272653
Molecular FormulaC7H12ClO3P
Molecular Weight210.60 g/mol
Exact Mass210.02
IUPAC Name3-chloro-1-diethoxyphosphorylprop-1-yne
SMILESCCOP(=O)(C#CCCl)OCC
InChIInChI=1S/C7H12ClO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-4,6H2,1-2H3
InChIKeyYCBRBCYLTGARBW-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.60
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-diethoxyphosphorylprop-1-yne?
The IUPAC name of 3-chloro-1-diethoxyphosphorylprop-1-yne (CID 23272653) is 3-chloro-1-diethoxyphosphorylprop-1-yne.
What is the SMILES notation for 3-chloro-1-diethoxyphosphorylprop-1-yne?
The canonical SMILES for 3-chloro-1-diethoxyphosphorylprop-1-yne is CCOP(=O)(C#CCCl)OCC.
What is the InChIKey of 3-chloro-1-diethoxyphosphorylprop-1-yne?
The InChIKey is YCBRBCYLTGARBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-4,6H2,1-2H3.
What are the key properties of 3-chloro-1-diethoxyphosphorylprop-1-yne?
3-chloro-1-diethoxyphosphorylprop-1-yne has a molecular weight of 210.60 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-diethoxyphosphorylprop-1-yne is sourced from PubChem (CID 23272653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).