1-diethoxyphosphorylpenta-1,3-diyne

C9H13O3P — CID 23280403

IUPAC1-diethoxyphosphorylpenta-1,3-diyne
SMILESCC#CC#CP(=O)(OCC)OCC
InChIInChI=1S/C9H13O3P/c1-4-7-8-9-13(10,11-5-2)12-6-3/h5-6H2,1-3H3
InChIKeyDJPPMVLJHMBFRI-UHFFFAOYSA-N
MW200.17 g/mol
LogP2.24
Rot. Bonds4

About 1-diethoxyphosphorylpenta-1,3-diyne

1-diethoxyphosphorylpenta-1,3-diyne (PubChem CID 23280403) has the molecular formula C9H13O3P and a molecular weight of 200.17 g/mol. Its IUPAC name is 1-diethoxyphosphorylpenta-1,3-diyne.

Molecular Properties

Compound Name1-diethoxyphosphorylpenta-1,3-diyne
PubChem CID23280403
Molecular FormulaC9H13O3P
Molecular Weight200.17 g/mol
Exact Mass200.06
IUPAC Name1-diethoxyphosphorylpenta-1,3-diyne
SMILESCC#CC#CP(=O)(OCC)OCC
InChIInChI=1S/C9H13O3P/c1-4-7-8-9-13(10,11-5-2)12-6-3/h5-6H2,1-3H3
InChIKeyDJPPMVLJHMBFRI-UHFFFAOYSA-N
XLogP2.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 52.24
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-diethoxyphosphorylpenta-1,3-diyne?
The IUPAC name of 1-diethoxyphosphorylpenta-1,3-diyne (CID 23280403) is 1-diethoxyphosphorylpenta-1,3-diyne.
What is the SMILES notation for 1-diethoxyphosphorylpenta-1,3-diyne?
The canonical SMILES for 1-diethoxyphosphorylpenta-1,3-diyne is CC#CC#CP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylpenta-1,3-diyne?
The InChIKey is DJPPMVLJHMBFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O3P/c1-4-7-8-9-13(10,11-5-2)12-6-3/h5-6H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylpenta-1,3-diyne?
1-diethoxyphosphorylpenta-1,3-diyne has a molecular weight of 200.17 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylpenta-1,3-diyne is sourced from PubChem (CID 23280403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).