4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene

C18H26 — CID 83927601

IUPAC4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene
SMILESC#CCC(CC)c1cc(C(C)(C)C)ccc1CC
InChIInChI=1S/C18H26/c1-7-10-14(8-2)17-13-16(18(4,5)6)12-11-15(17)9-3/h1,11-14H,8-10H2,2-6H3
InChIKeyUMNUABKHCLGRCO-UHFFFAOYSA-N
MW242.41 g/mol
LogP5.06
Rot. Bonds4

About 4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene

4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene (PubChem CID 83927601) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene
PubChem CID83927601
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene
SMILESC#CCC(CC)c1cc(C(C)(C)C)ccc1CC
InChIInChI=1S/C18H26/c1-7-10-14(8-2)17-13-16(18(4,5)6)12-11-15(17)9-3/h1,11-14H,8-10H2,2-6H3
InChIKeyUMNUABKHCLGRCO-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
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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Related Compounds

6-(5-tert-butyl-2-ethylphenyl)heptane-3,4-diol
CID 83927642
2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene
CID 83927529
1-tert-butyl-4-hept-1-yn-4-ylbenzene
CID 83928759
4-tert-butyl-1-ethyl-2-[(Z)-hex-4-en-2-yl]benzene
CID 83927610
2-[2-(5-tert-butyl-2-ethylphenyl)propyl]propane-1,3-diamine
CID 83927537
2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane
CID 83927621
3-(5-tert-butyl-2-ethylphenyl)-3-(dimethylamino)-2-methylpropan-1-ol
CID 83927558
3-(5-tert-butyl-2-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol
CID 83927557
4-hex-5-yn-3-yl-1,2-dimethylbenzene
CID 83927933
1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene
CID 83940871
2-(4-pentan-3-ylphenyl)propan-2-ol
CID 117295268
1,3-dichloro-2-hex-5-yn-3-ylbenzene
CID 83924954

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene?
The IUPAC name of 4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene (CID 83927601) is 4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene.
What is the SMILES notation for 4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene?
The canonical SMILES for 4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene is C#CCC(CC)c1cc(C(C)(C)C)ccc1CC.
What is the InChIKey of 4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene?
The InChIKey is UMNUABKHCLGRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26/c1-7-10-14(8-2)17-13-16(18(4,5)6)12-11-15(17)9-3/h1,11-14H,8-10H2,2-6H3.
What are the key properties of 4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene?
4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene has a molecular weight of 242.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene is sourced from PubChem (CID 83927601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).