1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene

C19H20 — CID 58002893

IUPAC1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1ccc(C#CC(C)(C)C)cc1
InChIInChI=1S/C19H20/c1-15-7-5-6-8-18(15)17-11-9-16(10-12-17)13-14-19(2,3)4/h5-12H,1-4H3
InChIKeyVYHWITNFPOTVOP-UHFFFAOYSA-N
MW248.37 g/mol
LogP5.06
Rot. Bonds1

About 1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene

1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene (PubChem CID 58002893) has the molecular formula C19H20 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene
PubChem CID58002893
Molecular FormulaC19H20
Molecular Weight248.37 g/mol
Exact Mass248.16
IUPAC Name1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1ccc(C#CC(C)(C)C)cc1
InChIInChI=1S/C19H20/c1-15-7-5-6-8-18(15)17-11-9-16(10-12-17)13-14-19(2,3)4/h5-12H,1-4H3
InChIKeyVYHWITNFPOTVOP-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene (CID 58002893) is 1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene is Cc1ccccc1-c1ccc(C#CC(C)(C)C)cc1.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene?
The InChIKey is VYHWITNFPOTVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20/c1-15-7-5-6-8-18(15)17-11-9-16(10-12-17)13-14-19(2,3)4/h5-12H,1-4H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene?
1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene has a molecular weight of 248.37 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene is sourced from PubChem (CID 58002893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).