but-3-ynyl diethoxyphosphorylformate

C9H15O5P — CID 122649723

IUPACbut-3-ynyl diethoxyphosphorylformate
SMILESC#CCCOC(=O)P(=O)(OCC)OCC
InChIInChI=1S/C9H15O5P/c1-4-7-8-12-9(10)15(11,13-5-2)14-6-3/h1H,5-8H2,2-3H3
InChIKeyQQWVXVPJFRBCGT-UHFFFAOYSA-N
MW234.19 g/mol
LogP2.41
Rot. Bonds7

About but-3-ynyl diethoxyphosphorylformate

but-3-ynyl diethoxyphosphorylformate (PubChem CID 122649723) has the molecular formula C9H15O5P and a molecular weight of 234.19 g/mol. Its IUPAC name is but-3-ynyl diethoxyphosphorylformate.

Molecular Properties

Compound Namebut-3-ynyl diethoxyphosphorylformate
PubChem CID122649723
Molecular FormulaC9H15O5P
Molecular Weight234.19 g/mol
Exact Mass234.07
IUPAC Namebut-3-ynyl diethoxyphosphorylformate
SMILESC#CCCOC(=O)P(=O)(OCC)OCC
InChIInChI=1S/C9H15O5P/c1-4-7-8-12-9(10)15(11,13-5-2)14-6-3/h1H,5-8H2,2-3H3
InChIKeyQQWVXVPJFRBCGT-UHFFFAOYSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 but-3-ynyl diethoxyphosphorylformate?
The IUPAC name of but-3-ynyl diethoxyphosphorylformate (CID 122649723) is but-3-ynyl diethoxyphosphorylformate.
What is the SMILES notation for but-3-ynyl diethoxyphosphorylformate?
The canonical SMILES for but-3-ynyl diethoxyphosphorylformate is C#CCCOC(=O)P(=O)(OCC)OCC.
What is the InChIKey of but-3-ynyl diethoxyphosphorylformate?
The InChIKey is QQWVXVPJFRBCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O5P/c1-4-7-8-12-9(10)15(11,13-5-2)14-6-3/h1H,5-8H2,2-3H3.
What are the key properties of but-3-ynyl diethoxyphosphorylformate?
but-3-ynyl diethoxyphosphorylformate has a molecular weight of 234.19 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl diethoxyphosphorylformate is sourced from PubChem (CID 122649723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).