1-diethoxyphosphorylprop-1-yne

C7H13O3P — CID 2784309

IUPAC1-diethoxyphosphorylprop-1-yne
SMILESCC#CP(=O)(OCC)OCC
InChIInChI=1S/C7H13O3P/c1-4-7-11(8,9-5-2)10-6-3/h5-6H2,1-3H3
InChIKeyQJUYNZSVUSXZFS-UHFFFAOYSA-N
MW176.15 g/mol
LogP2.23
Rot. Bonds4

About 1-diethoxyphosphorylprop-1-yne

1-diethoxyphosphorylprop-1-yne (PubChem CID 2784309) has the molecular formula C7H13O3P and a molecular weight of 176.15 g/mol. Its IUPAC name is 1-diethoxyphosphorylprop-1-yne.

Molecular Properties

Compound Name1-diethoxyphosphorylprop-1-yne
PubChem CID2784309
Molecular FormulaC7H13O3P
Molecular Weight176.15 g/mol
Exact Mass176.06
IUPAC Name1-diethoxyphosphorylprop-1-yne
SMILESCC#CP(=O)(OCC)OCC
InChIInChI=1S/C7H13O3P/c1-4-7-11(8,9-5-2)10-6-3/h5-6H2,1-3H3
InChIKeyQJUYNZSVUSXZFS-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-diethoxyphosphorylprop-1-yne?
The IUPAC name of 1-diethoxyphosphorylprop-1-yne (CID 2784309) is 1-diethoxyphosphorylprop-1-yne.
What is the SMILES notation for 1-diethoxyphosphorylprop-1-yne?
The canonical SMILES for 1-diethoxyphosphorylprop-1-yne is CC#CP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylprop-1-yne?
The InChIKey is QJUYNZSVUSXZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O3P/c1-4-7-11(8,9-5-2)10-6-3/h5-6H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylprop-1-yne?
1-diethoxyphosphorylprop-1-yne has a molecular weight of 176.15 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylprop-1-yne is sourced from PubChem (CID 2784309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).