but-3-yn-2-yl dimethylphosphorylformate

C7H11O3P — CID 122645285

IUPACbut-3-yn-2-yl dimethylphosphorylformate
SMILESC#CC(C)OC(=O)P(C)(C)=O
InChIInChI=1S/C7H11O3P/c1-5-6(2)10-7(8)11(3,4)9/h1,6H,2-4H3
InChIKeyCIGKMLLSZRUAJV-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.77
Rot. Bonds2

About but-3-yn-2-yl dimethylphosphorylformate

but-3-yn-2-yl dimethylphosphorylformate (PubChem CID 122645285) has the molecular formula C7H11O3P and a molecular weight of 174.14 g/mol. Its IUPAC name is but-3-yn-2-yl dimethylphosphorylformate.

Molecular Properties

Compound Namebut-3-yn-2-yl dimethylphosphorylformate
PubChem CID122645285
Molecular FormulaC7H11O3P
Molecular Weight174.14 g/mol
Exact Mass174.04
IUPAC Namebut-3-yn-2-yl dimethylphosphorylformate
SMILESC#CC(C)OC(=O)P(C)(C)=O
InChIInChI=1S/C7H11O3P/c1-5-6(2)10-7(8)11(3,4)9/h1,6H,2-4H3
InChIKeyCIGKMLLSZRUAJV-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'}

Analyze but-3-yn-2-yl dimethylphosphorylformate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl dimethylphosphorylformate?
The IUPAC name of but-3-yn-2-yl dimethylphosphorylformate (CID 122645285) is but-3-yn-2-yl dimethylphosphorylformate.
What is the SMILES notation for but-3-yn-2-yl dimethylphosphorylformate?
The canonical SMILES for but-3-yn-2-yl dimethylphosphorylformate is C#CC(C)OC(=O)P(C)(C)=O.
What is the InChIKey of but-3-yn-2-yl dimethylphosphorylformate?
The InChIKey is CIGKMLLSZRUAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O3P/c1-5-6(2)10-7(8)11(3,4)9/h1,6H,2-4H3.
What are the key properties of but-3-yn-2-yl dimethylphosphorylformate?
but-3-yn-2-yl 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-3-yn-2-yl dimethylphosphorylformate is sourced from PubChem (CID 122645285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).