prop-1-yne;prop-1-ynylbenzene;toluene

C19H20 — CID 91009204

IUPACprop-1-yne;prop-1-ynylbenzene;toluene
SMILESC#CC.CC#Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C9H8.C7H8.C3H4/c1-2-6-9-7-4-3-5-8-9;1-7-5-3-2-4-6-7;1-3-2/h3-5,7-8H,1H3;2-6H,1H3;1H,2H3
InChIKeyFNQYPNPYFRHIDC-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.69
Rot. Bonds

About prop-1-yne;prop-1-ynylbenzene;toluene

prop-1-yne;prop-1-ynylbenzene;toluene (PubChem CID 91009204) has the molecular formula C19H20 and a molecular weight of 248.37 g/mol. Its IUPAC name is prop-1-yne;prop-1-ynylbenzene;toluene.

Molecular Properties

Compound Nameprop-1-yne;prop-1-ynylbenzene;toluene
PubChem CID91009204
Molecular FormulaC19H20
Molecular Weight248.37 g/mol
Exact Mass248.16
IUPAC Nameprop-1-yne;prop-1-ynylbenzene;toluene
SMILESC#CC.CC#Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C9H8.C7H8.C3H4/c1-2-6-9-7-4-3-5-8-9;1-7-5-3-2-4-6-7;1-3-2/h3-5,7-8H,1H3;2-6H,1H3;1H,2H3
InChIKeyFNQYPNPYFRHIDC-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.69
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-2-yne;bis(prop-1-yne);prop-1-ynylbenzene
CID 167573718
prop-1-ynylbenzene
CID 142310164
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
CID 159451604
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
dimethyl-bis(2-phenylethynyl)silane;dimethyl-(2-phenylethynyl)-prop-1-ynylsilane;bis(prop-1-yne)
CID 163895309
titanium(2+);toluene
CID 22023820
benzene;toluene
CID 158487474
methylcyclotriacontapentadecaene
CID 101240530
but-1-yne;toluene
CID 160606146

Frequently Asked Questions

What is the IUPAC name of prop-1-yne;prop-1-ynylbenzene;toluene?
The IUPAC name of prop-1-yne;prop-1-ynylbenzene;toluene (CID 91009204) is prop-1-yne;prop-1-ynylbenzene;toluene.
What is the SMILES notation for prop-1-yne;prop-1-ynylbenzene;toluene?
The canonical SMILES for prop-1-yne;prop-1-ynylbenzene;toluene is C#CC.CC#Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of prop-1-yne;prop-1-ynylbenzene;toluene?
The InChIKey is FNQYPNPYFRHIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C7H8.C3H4/c1-2-6-9-7-4-3-5-8-9;1-7-5-3-2-4-6-7;1-3-2/h3-5,7-8H,1H3;2-6H,1H3;1H,2H3.
What are the key properties of prop-1-yne;prop-1-ynylbenzene;toluene?
prop-1-yne;prop-1-ynylbenzene;toluene has a molecular weight of 248.37 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-yne;prop-1-ynylbenzene;toluene is sourced from PubChem (CID 91009204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).