4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene

C16H22 — CID 83935377

IUPAC4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C16H22/c1-7-12(2)10-14-11-15(16(4,5)6)9-8-13(14)3/h1,8-9,11-12H,10H2,2-6H3
InChIKeyXUSAGVQVVMEDNZ-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.10
Rot. Bonds2

About 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene

4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene (PubChem CID 83935377) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene
PubChem CID83935377
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C16H22/c1-7-12(2)10-14-11-15(16(4,5)6)9-8-13(14)3/h1,8-9,11-12H,10H2,2-6H3
InChIKeyXUSAGVQVVMEDNZ-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene?
The IUPAC name of 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene (CID 83935377) is 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene?
The canonical SMILES for 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene is C#CC(C)Cc1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene?
The InChIKey is XUSAGVQVVMEDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-7-12(2)10-14-11-15(16(4,5)6)9-8-13(14)3/h1,8-9,11-12H,10H2,2-6H3.
What are the key properties of 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene?
4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene has a molecular weight of 214.35 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene is sourced from PubChem (CID 83935377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).