but-1-yne

C4H6 — CID 7846

IUPACbut-1-yne
SMILESC#CCC
InChIInChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
InChIKeyKDKYADYSIPSCCQ-UHFFFAOYSA-N
MW54.09 g/mol
LogP1.03
Rot. Bonds

About but-1-yne

but-1-yne (PubChem CID 7846) has the molecular formula C4H6 and a molecular weight of 54.09 g/mol. Its IUPAC name is but-1-yne.

Molecular Properties

Compound Namebut-1-yne
PubChem CID7846
Molecular FormulaC4H6
Molecular Weight54.09 g/mol
Exact Mass54.05
IUPAC Namebut-1-yne
SMILESC#CCC
InChIInChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
InChIKeyKDKYADYSIPSCCQ-UHFFFAOYSA-N
XLogP1.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50054.09
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Pentyne
CID 12309
Dipropargyl
CID 69402
1-Hexyne
CID 12732
1,3-Hexadiyne
CID 138254
1,3-Pentadiyne
CID 138385
Penta-1,4-diyne
CID 141112
1,4-Hexadiyne
CID 139150
Trideca-1,3,5,7,9-pentayne
CID 139646581
1,5-Octadiyne
CID 522621
1,5-Heptadiyne
CID 561096
1,3,5-Heptatriyne
CID 21027022
Heptadiyne
CID 11423559

Frequently Asked Questions

What is the IUPAC name of but-1-yne?
The IUPAC name of but-1-yne (CID 7846) is but-1-yne.
What is the SMILES notation for but-1-yne?
The canonical SMILES for but-1-yne is C#CCC.
What is the InChIKey of but-1-yne?
The InChIKey is KDKYADYSIPSCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3.
What are the key properties of but-1-yne?
but-1-yne has a molecular weight of 54.09 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne is sourced from PubChem (CID 7846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).