pent-1-en-4-yne

C5H6 — CID 522708

IUPACpent-1-en-4-yne
SMILESC#CCC=C
InChIInChI=1S/C5H6/c1-3-5-4-2/h1,4H,2,5H2
InChIKeyLKOBTUTURSPCEE-UHFFFAOYSA-N
MW66.10 g/mol
LogP1.20
Rot. Bonds1

About pent-1-en-4-yne

pent-1-en-4-yne (PubChem CID 522708) has the molecular formula C5H6 and a molecular weight of 66.10 g/mol. Its IUPAC name is pent-1-en-4-yne.

Molecular Properties

Compound Namepent-1-en-4-yne
PubChem CID522708
Molecular FormulaC5H6
Molecular Weight66.10 g/mol
Exact Mass66.05
IUPAC Namepent-1-en-4-yne
SMILESC#CCC=C
InChIInChI=1S/C5H6/c1-3-5-4-2/h1,4H,2,5H2
InChIKeyLKOBTUTURSPCEE-UHFFFAOYSA-N
XLogP1.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50066.10
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze pent-1-en-4-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 pent-1-en-4-yne?
The IUPAC name of pent-1-en-4-yne (CID 522708) is pent-1-en-4-yne.
What is the SMILES notation for pent-1-en-4-yne?
The canonical SMILES for pent-1-en-4-yne is C#CCC=C.
What is the InChIKey of pent-1-en-4-yne?
The InChIKey is LKOBTUTURSPCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6/c1-3-5-4-2/h1,4H,2,5H2.
What are the key properties of pent-1-en-4-yne?
pent-1-en-4-yne has a molecular weight of 66.10 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-en-4-yne is sourced from PubChem (CID 522708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).