but-2-ynyl dimethylphosphorylformate

C7H11O3P — CID 122645283

IUPACbut-2-ynyl dimethylphosphorylformate
SMILESCC#CCOC(=O)P(C)(C)=O
InChIInChI=1S/C7H11O3P/c1-4-5-6-10-7(8)11(2,3)9/h6H2,1-3H3
InChIKeyFGFKCDCEZLFOTQ-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.77
Rot. Bonds2

About but-2-ynyl dimethylphosphorylformate

but-2-ynyl dimethylphosphorylformate (PubChem CID 122645283) has the molecular formula C7H11O3P and a molecular weight of 174.14 g/mol. Its IUPAC name is but-2-ynyl dimethylphosphorylformate.

Molecular Properties

Compound Namebut-2-ynyl dimethylphosphorylformate
PubChem CID122645283
Molecular FormulaC7H11O3P
Molecular Weight174.14 g/mol
Exact Mass174.04
IUPAC Namebut-2-ynyl dimethylphosphorylformate
SMILESCC#CCOC(=O)P(C)(C)=O
InChIInChI=1S/C7H11O3P/c1-4-5-6-10-7(8)11(2,3)9/h6H2,1-3H3
InChIKeyFGFKCDCEZLFOTQ-UHFFFAOYSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 51.77
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 but-2-ynyl dimethylphosphorylformate?
The IUPAC name of but-2-ynyl dimethylphosphorylformate (CID 122645283) is but-2-ynyl dimethylphosphorylformate.
What is the SMILES notation for but-2-ynyl dimethylphosphorylformate?
The canonical SMILES for but-2-ynyl dimethylphosphorylformate is CC#CCOC(=O)P(C)(C)=O.
What is the InChIKey of but-2-ynyl dimethylphosphorylformate?
The InChIKey is FGFKCDCEZLFOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O3P/c1-4-5-6-10-7(8)11(2,3)9/h6H2,1-3H3.
What are the key properties of but-2-ynyl dimethylphosphorylformate?
but-2-ynyl dimethylphosphorylformate has a molecular weight of 174.14 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl dimethylphosphorylformate is sourced from PubChem (CID 122645283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).