2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene

C17H24 — CID 83939213

IUPAC2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene
SMILESCC#CCC(C)c1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C17H24/c1-7-8-9-13(2)15-11-10-14(3)16(12-15)17(4,5)6/h10-13H,9H2,1-6H3
InChIKeyAKFVGJFSWWILAK-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.81
Rot. Bonds2

About 2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene

2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene (PubChem CID 83939213) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene.

Molecular Properties

Compound Name2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene
PubChem CID83939213
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene
SMILESCC#CCC(C)c1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C17H24/c1-7-8-9-13(2)15-11-10-14(3)16(12-15)17(4,5)6/h10-13H,9H2,1-6H3
InChIKeyAKFVGJFSWWILAK-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.81
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

2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83934352
5-amino-2-(3-tert-butyl-4-methylphenyl)heptan-4-ol
CID 83939260
5-amino-2-(3-tert-butyl-4-methylphenyl)octan-4-ol
CID 83939263
1-chloro-4-hex-4-yn-2-ylbenzene
CID 83931166
2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83926220
1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene
CID 83921906
2-tert-butyl-4-hex-5-en-3-yl-1-methylbenzene
CID 83939238
1-tert-butyl-4-hept-4-yn-2-ylbenzene
CID 83928757
1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine
CID 115820022
2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
CID 83934452
1,2-ditert-butyl-4-(1-phenylpropan-2-yl)benzene
CID 101326632
2-(2-methyl-5-propan-2-ylphenyl)propane-2-thiol
CID 116866612

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene?
The IUPAC name of 2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene (CID 83939213) is 2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene.
What is the SMILES notation for 2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene?
The canonical SMILES for 2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene is CC#CCC(C)c1ccc(C)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene?
The InChIKey is AKFVGJFSWWILAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24/c1-7-8-9-13(2)15-11-10-14(3)16(12-15)17(4,5)6/h10-13H,9H2,1-6H3.
What are the key properties of 2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene?
2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene has a molecular weight of 228.38 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene is sourced from PubChem (CID 83939213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).