but-2-yne

C4H5- — CID 4208627

IUPACbut-2-yne
SMILES[CH2-]C#CC
InChIInChI=1S/C4H5/c1-3-4-2/h1H2,2H3/q-1
InChIKeyOEPQZGGXHDZLQR-UHFFFAOYSA-N
MW53.08 g/mol
LogP0.84
Rot. Bonds

About but-2-yne

but-2-yne (PubChem CID 4208627) has the molecular formula C4H5- and a molecular weight of 53.08 g/mol. Its IUPAC name is but-2-yne.

Molecular Properties

Compound Namebut-2-yne
PubChem CID4208627
Molecular FormulaC4H5-
Molecular Weight53.08 g/mol
Exact Mass53.04
IUPAC Namebut-2-yne
SMILES[CH2-]C#CC
InChIInChI=1S/C4H5/c1-3-4-2/h1H2,2H3/q-1
InChIKeyOEPQZGGXHDZLQR-UHFFFAOYSA-N
XLogP0.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50053.08
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-yne 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-2-yne?
The IUPAC name of but-2-yne (CID 4208627) is but-2-yne.
What is the SMILES notation for but-2-yne?
The canonical SMILES for but-2-yne is [CH2-]C#CC.
What is the InChIKey of but-2-yne?
The InChIKey is OEPQZGGXHDZLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5/c1-3-4-2/h1H2,2H3/q-1.
What are the key properties of but-2-yne?
but-2-yne has a molecular weight of 53.08 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne is sourced from PubChem (CID 4208627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).