pent-1-yne

C5H8 — CID 12309

IUPACpent-1-yne
SMILESC#CCCC
InChIInChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
InChIKeyIBXNCJKFFQIKKY-UHFFFAOYSA-N
MW68.12 g/mol
LogP1.42
Rot. Bonds1

About pent-1-yne

pent-1-yne (PubChem CID 12309) has the molecular formula C5H8 and a molecular weight of 68.12 g/mol. Its IUPAC name is pent-1-yne.

Molecular Properties

Compound Namepent-1-yne
PubChem CID12309
Molecular FormulaC5H8
Molecular Weight68.12 g/mol
Exact Mass68.06
IUPAC Namepent-1-yne
SMILESC#CCCC
InChIInChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
InChIKeyIBXNCJKFFQIKKY-UHFFFAOYSA-N
XLogP1.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50068.12
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-1-yne?
The IUPAC name of pent-1-yne (CID 12309) is pent-1-yne.
What is the SMILES notation for pent-1-yne?
The canonical SMILES for pent-1-yne is C#CCCC.
What is the InChIKey of pent-1-yne?
The InChIKey is IBXNCJKFFQIKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3.
What are the key properties of pent-1-yne?
pent-1-yne has a molecular weight of 68.12 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-yne is sourced from PubChem (CID 12309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).