4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene

C22H22 — CID 141432591

IUPAC4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene
SMILESCC#Cc1ccc(C#Cc2ccccc2CCCC)cc1C
InChIInChI=1S/C22H22/c1-4-6-10-21-11-7-8-12-22(21)16-14-19-13-15-20(9-5-2)18(3)17-19/h7-8,11-13,15,17H,4,6,10H2,1-3H3
InChIKeyKIGILGIEUZYYOB-UHFFFAOYSA-N
MW286.42 g/mol
LogP5.11
Rot. Bonds3

About 4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene

4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene (PubChem CID 141432591) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene.

Molecular Properties

Compound Name4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene
PubChem CID141432591
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene
SMILESCC#Cc1ccc(C#Cc2ccccc2CCCC)cc1C
InChIInChI=1S/C22H22/c1-4-6-10-21-11-7-8-12-22(21)16-14-19-13-15-20(9-5-2)18(3)17-19/h7-8,11-13,15,17H,4,6,10H2,1-3H3
InChIKeyKIGILGIEUZYYOB-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.11
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-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
1,2,3-tributyl-4-(2-phenylethynyl)benzene
CID 151511337
4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957948
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
CID 143505044
1-methyl-2-pentylbenzene
CID 524553
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene
CID 86211963

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene?
The IUPAC name of 4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene (CID 141432591) is 4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene.
What is the SMILES notation for 4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene?
The canonical SMILES for 4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene is CC#Cc1ccc(C#Cc2ccccc2CCCC)cc1C.
What is the InChIKey of 4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene?
The InChIKey is KIGILGIEUZYYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-4-6-10-21-11-7-8-12-22(21)16-14-19-13-15-20(9-5-2)18(3)17-19/h7-8,11-13,15,17H,4,6,10H2,1-3H3.
What are the key properties of 4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene?
4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene has a molecular weight of 286.42 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene is sourced from PubChem (CID 141432591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).