but-2-yne;methane

C8H22 — CID 165057391

IUPACbut-2-yne;methane
SMILESC.C.C.C.CC#CC
InChIInChI=1S/C4H6.4CH4/c1-3-4-2;;;;/h1-2H3;4*1H4
InChIKeyQQLBCVDIIRNCJR-UHFFFAOYSA-N
MW118.26 g/mol
LogP3.57
Rot. Bonds

About but-2-yne;methane

but-2-yne;methane (PubChem CID 165057391) has the molecular formula C8H22 and a molecular weight of 118.26 g/mol. Its IUPAC name is but-2-yne;methane.

Molecular Properties

Compound Namebut-2-yne;methane
PubChem CID165057391
Molecular FormulaC8H22
Molecular Weight118.26 g/mol
Exact Mass118.17
IUPAC Namebut-2-yne;methane
SMILESC.C.C.C.CC#CC
InChIInChI=1S/C4H6.4CH4/c1-3-4-2;;;;/h1-2H3;4*1H4
InChIKeyQQLBCVDIIRNCJR-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.26
LogP ≤ 53.57
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

tris(but-2-yne);methane;heptadecakis(vanadium)
CID 160682920
but-2-yne;dihydrochloride
CID 139998680
but-2-yne;ethane
CID 144521092
but-2-yne;bis(prop-1-yne)
CID 159474531
but-2-yne;ethane;2-methylpropane
CID 144864902
bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen
CID 162017660
but-2-yne;2,3-dimethylbut-2-ene;2,2-dimethylpropane;methane
CID 159620632
but-1-yne;bis(but-2-yne);methane
CID 159335852
methane;prop-1-yne
CID 157284750
acetylene;but-2-yne;carbanide;ethane;methane;platinum(4+);propane;prop-1-yne
CID 165040725
dimethyl(prop-1-ynyl)silane;methane
CID 157178624
but-2-yne;methylsulfanyloxymethane
CID 91245975

Frequently Asked Questions

What is the IUPAC name of but-2-yne;methane?
The IUPAC name of but-2-yne;methane (CID 165057391) is but-2-yne;methane.
What is the SMILES notation for but-2-yne;methane?
The canonical SMILES for but-2-yne;methane is C.C.C.C.CC#CC.
What is the InChIKey of but-2-yne;methane?
The InChIKey is QQLBCVDIIRNCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.4CH4/c1-3-4-2;;;;/h1-2H3;4*1H4.
What are the key properties of but-2-yne;methane?
but-2-yne;methane has a molecular weight of 118.26 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;methane is sourced from PubChem (CID 165057391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).