1-diethoxyphosphorylbut-2-yne

C8H15O3P — CID 13431645

IUPAC1-diethoxyphosphorylbut-2-yne
SMILESCC#CCP(=O)(OCC)OCC
InChIInChI=1S/C8H15O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h5-6,8H2,1-3H3
InChIKeyKJWKAYHDCPLOFO-UHFFFAOYSA-N
MW190.18 g/mol
LogP2.28
Rot. Bonds5

About 1-diethoxyphosphorylbut-2-yne

1-diethoxyphosphorylbut-2-yne (PubChem CID 13431645) has the molecular formula C8H15O3P and a molecular weight of 190.18 g/mol. Its IUPAC name is 1-diethoxyphosphorylbut-2-yne.

Molecular Properties

Compound Name1-diethoxyphosphorylbut-2-yne
PubChem CID13431645
Molecular FormulaC8H15O3P
Molecular Weight190.18 g/mol
Exact Mass190.08
IUPAC Name1-diethoxyphosphorylbut-2-yne
SMILESCC#CCP(=O)(OCC)OCC
InChIInChI=1S/C8H15O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h5-6,8H2,1-3H3
InChIKeyKJWKAYHDCPLOFO-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 52.28
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-diethoxyphosphorylbut-2-yne?
The IUPAC name of 1-diethoxyphosphorylbut-2-yne (CID 13431645) is 1-diethoxyphosphorylbut-2-yne.
What is the SMILES notation for 1-diethoxyphosphorylbut-2-yne?
The canonical SMILES for 1-diethoxyphosphorylbut-2-yne is CC#CCP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylbut-2-yne?
The InChIKey is KJWKAYHDCPLOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h5-6,8H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylbut-2-yne?
1-diethoxyphosphorylbut-2-yne has a molecular weight of 190.18 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylbut-2-yne is sourced from PubChem (CID 13431645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).