but-1-yne;toluene

C11H14 — CID 160606146

IUPACbut-1-yne;toluene
SMILESC#CCC.Cc1ccccc1
InChIInChI=1S/C7H8.C4H6/c1-7-5-3-2-4-6-7;1-3-4-2/h2-6H,1H3;1H,4H2,2H3
InChIKeyREWVSLQMIOKSRY-UHFFFAOYSA-N
MW146.23 g/mol
LogP3.02
Rot. Bonds

About but-1-yne;toluene

but-1-yne;toluene (PubChem CID 160606146) has the molecular formula C11H14 and a molecular weight of 146.23 g/mol. Its IUPAC name is but-1-yne;toluene.

Molecular Properties

Compound Namebut-1-yne;toluene
PubChem CID160606146
Molecular FormulaC11H14
Molecular Weight146.23 g/mol
Exact Mass146.11
IUPAC Namebut-1-yne;toluene
SMILESC#CCC.Cc1ccccc1
InChIInChI=1S/C7H8.C4H6/c1-7-5-3-2-4-6-7;1-3-4-2/h2-6H,1H3;1H,4H2,2H3
InChIKeyREWVSLQMIOKSRY-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 53.02
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

but-1-yne;1-methoxy-4-methylbenzene;toluene
CID 161112740
benzene;propane;toluene
CID 91053661
propane;toluene
CID 91364516
propane;toluene
CID 91263172
ethane;propane;toluene
CID 91304114
bicyclo[2.2.0]hexa-1,3,5-triene;but-1-yne
CID 174273836
ethane;propane;toluene
CID 54475116
benzene;ethane;propane;toluene
CID 161363335
titanium(2+);toluene
CID 22023820
benzene;toluene
CID 158487474
methylcyclotriacontapentadecaene
CID 101240530
but-1-yne;3-methylaniline
CID 158449016

Frequently Asked Questions

What is the IUPAC name of but-1-yne;toluene?
The IUPAC name of but-1-yne;toluene (CID 160606146) is but-1-yne;toluene.
What is the SMILES notation for but-1-yne;toluene?
The canonical SMILES for but-1-yne;toluene is C#CCC.Cc1ccccc1.
What is the InChIKey of but-1-yne;toluene?
The InChIKey is REWVSLQMIOKSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C4H6/c1-7-5-3-2-4-6-7;1-3-4-2/h2-6H,1H3;1H,4H2,2H3.
What are the key properties of but-1-yne;toluene?
but-1-yne;toluene has a molecular weight of 146.23 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;toluene is sourced from PubChem (CID 160606146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).