1-tert-butyl-4-hept-1-yn-4-ylbenzene

C17H24 — CID 83928759

IUPAC1-tert-butyl-4-hept-1-yn-4-ylbenzene
SMILESC#CCC(CCC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H24/c1-6-8-14(9-7-2)15-10-12-16(13-11-15)17(3,4)5/h1,10-14H,7-9H2,2-5H3
InChIKeyYTKPMPAUAMSXIR-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.89
Rot. Bonds4

About 1-tert-butyl-4-hept-1-yn-4-ylbenzene

1-tert-butyl-4-hept-1-yn-4-ylbenzene (PubChem CID 83928759) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-tert-butyl-4-hept-1-yn-4-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-hept-1-yn-4-ylbenzene
PubChem CID83928759
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name1-tert-butyl-4-hept-1-yn-4-ylbenzene
SMILESC#CCC(CCC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H24/c1-6-8-14(9-7-2)15-10-12-16(13-11-15)17(3,4)5/h1,10-14H,7-9H2,2-5H3
InChIKeyYTKPMPAUAMSXIR-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.89
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-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene
CID 83934601
N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
CID 106226028
4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol
CID 83920854
1-bromo-3-hept-1-yn-4-ylbenzene
CID 83924032
1-tert-butyl-4-pentan-3-ylbenzene;ethane;yttrium
CID 178166385
1-hept-1-yn-4-yl-3-methoxybenzene
CID 83928957
(1S)-1-(4-tert-butylphenyl)butan-1-amine;hydrochloride
CID 50999225
4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene
CID 83927601
4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
[1-(4-tert-butylphenyl)-2-phosphanylethyl]phosphane
CID 144560796
1-(4-tert-butylphenyl)pentan-1-ol
CID 22486867
2-(4-tert-butylphenyl)-3-methyl-N-propan-2-ylhexan-1-amine
CID 107887144

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-hept-1-yn-4-ylbenzene?
The IUPAC name of 1-tert-butyl-4-hept-1-yn-4-ylbenzene (CID 83928759) is 1-tert-butyl-4-hept-1-yn-4-ylbenzene.
What is the SMILES notation for 1-tert-butyl-4-hept-1-yn-4-ylbenzene?
The canonical SMILES for 1-tert-butyl-4-hept-1-yn-4-ylbenzene is C#CCC(CCC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-hept-1-yn-4-ylbenzene?
The InChIKey is YTKPMPAUAMSXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24/c1-6-8-14(9-7-2)15-10-12-16(13-11-15)17(3,4)5/h1,10-14H,7-9H2,2-5H3.
What are the key properties of 1-tert-butyl-4-hept-1-yn-4-ylbenzene?
1-tert-butyl-4-hept-1-yn-4-ylbenzene has a molecular weight of 228.38 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-hept-1-yn-4-ylbenzene is sourced from PubChem (CID 83928759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).