diethyl prop-2-ynyl phosphite

C7H13O3P — CID 23280563

IUPACdiethyl prop-2-ynyl phosphite
SMILESC#CCOP(OCC)OCC
InChIInChI=1S/C7H13O3P/c1-4-7-10-11(8-5-2)9-6-3/h1H,5-7H2,2-3H3
InChIKeyQNLFRPMYMSFAKY-UHFFFAOYSA-N
MW176.15 g/mol
LogP1.94
Rot. Bonds6

About diethyl prop-2-ynyl phosphite

diethyl prop-2-ynyl phosphite (PubChem CID 23280563) has the molecular formula C7H13O3P and a molecular weight of 176.15 g/mol. Its IUPAC name is diethyl prop-2-ynyl phosphite.

Molecular Properties

Compound Namediethyl prop-2-ynyl phosphite
PubChem CID23280563
Molecular FormulaC7H13O3P
Molecular Weight176.15 g/mol
Exact Mass176.06
IUPAC Namediethyl prop-2-ynyl phosphite
SMILESC#CCOP(OCC)OCC
InChIInChI=1S/C7H13O3P/c1-4-7-10-11(8-5-2)9-6-3/h1H,5-7H2,2-3H3
InChIKeyQNLFRPMYMSFAKY-UHFFFAOYSA-N
XLogP1.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 51.94
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 diethyl prop-2-ynyl phosphite?
The IUPAC name of diethyl prop-2-ynyl phosphite (CID 23280563) is diethyl prop-2-ynyl phosphite.
What is the SMILES notation for diethyl prop-2-ynyl phosphite?
The canonical SMILES for diethyl prop-2-ynyl phosphite is C#CCOP(OCC)OCC.
What is the InChIKey of diethyl prop-2-ynyl phosphite?
The InChIKey is QNLFRPMYMSFAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O3P/c1-4-7-10-11(8-5-2)9-6-3/h1H,5-7H2,2-3H3.
What are the key properties of diethyl prop-2-ynyl phosphite?
diethyl prop-2-ynyl phosphite has a molecular weight of 176.15 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl prop-2-ynyl phosphite is sourced from PubChem (CID 23280563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).