2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene

C21H32O — CID 83934601

IUPAC2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene
SMILESC#CCC(CCC)c1ccc(OCC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O/c1-8-10-17(11-9-2)18-12-13-20(22-15-16(3)4)19(14-18)21(5,6)7/h1,12-14,16-17H,9-11,15H2,2-7H3
InChIKeyWEJSCTKOGXMYGN-UHFFFAOYSA-N
MW300.49 g/mol
LogP5.93
Rot. Bonds7

About 2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene

2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene (PubChem CID 83934601) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene
PubChem CID83934601
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene
SMILESC#CCC(CCC)c1ccc(OCC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O/c1-8-10-17(11-9-2)18-12-13-20(22-15-16(3)4)19(14-18)21(5,6)7/h1,12-14,16-17H,9-11,15H2,2-7H3
InChIKeyWEJSCTKOGXMYGN-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.93
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

2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
CID 83934452
2-tert-butyl-4-hex-5-en-3-yl-1-(2-methylpropoxy)benzene
CID 83934607
1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 82263941
1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene
CID 83932475
1-tert-butyl-4-hept-1-yn-4-ylbenzene
CID 83928759
1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol
CID 83934628
5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one
CID 83934538
2,4-diamino-1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]butan-1-ol
CID 83934562
3-tert-butyl-4-(2-methylpropoxy)benzonitrile
CID 82263936
1-hept-1-yn-4-yl-3-methoxybenzene
CID 83928957
4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
CID 83938505
2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83934352

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene?
The IUPAC name of 2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene (CID 83934601) is 2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene.
What is the SMILES notation for 2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene?
The canonical SMILES for 2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene is C#CCC(CCC)c1ccc(OCC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene?
The InChIKey is WEJSCTKOGXMYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-8-10-17(11-9-2)18-12-13-20(22-15-16(3)4)19(14-18)21(5,6)7/h1,12-14,16-17H,9-11,15H2,2-7H3.
What are the key properties of 2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene?
2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene has a molecular weight of 300.49 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene is sourced from PubChem (CID 83934601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).