2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene

C18H26O — CID 83934352

IUPAC2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene
SMILESCC#CCC(C)c1ccc(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O/c1-7-9-10-14(3)15-11-12-17(19-8-2)16(13-15)18(4,5)6/h11-14H,8,10H2,1-6H3
InChIKeyWWXHAICCRYQXEU-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.90
Rot. Bonds4

About 2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene

2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene (PubChem CID 83934352) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene.

Molecular Properties

Compound Name2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene
PubChem CID83934352
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene
SMILESCC#CCC(C)c1ccc(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O/c1-7-9-10-14(3)15-11-12-17(19-8-2)16(13-15)18(4,5)6/h11-14H,8,10H2,1-6H3
InChIKeyWWXHAICCRYQXEU-UHFFFAOYSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83926220
2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene
CID 83939213
1-(3-tert-butyl-4-ethoxyphenyl)ethanamine
CID 5123257
3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide
CID 83934342
1-amino-4-(3-tert-butyl-4-ethoxyphenyl)pentan-2-ol
CID 83934400
2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
CID 83934452
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene
CID 83928523
2-tert-butyl-4-[(Z)-hept-4-en-2-yl]-1-methoxybenzene
CID 83936789
1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine
CID 115819147
1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 82263941

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene?
The IUPAC name of 2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene (CID 83934352) is 2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene.
What is the SMILES notation for 2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene?
The canonical SMILES for 2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene is CC#CCC(C)c1ccc(OCC)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene?
The InChIKey is WWXHAICCRYQXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-7-9-10-14(3)15-11-12-17(19-8-2)16(13-15)18(4,5)6/h11-14H,8,10H2,1-6H3.
What are the key properties of 2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene?
2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene has a molecular weight of 258.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene is sourced from PubChem (CID 83934352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).