4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene

C20H30O — CID 83935637

IUPAC4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene
SMILESCC#CC(C)C(C)c1cc(C(C)(C)C)ccc1OCCC
InChIInChI=1S/C20H30O/c1-8-10-15(3)16(4)18-14-17(20(5,6)7)11-12-19(18)21-13-9-2/h11-12,14-16H,9,13H2,1-7H3
InChIKeyBZIVANASHRDUAN-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.54
Rot. Bonds5

About 4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene

4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene (PubChem CID 83935637) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene
PubChem CID83935637
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene
SMILESCC#CC(C)C(C)c1cc(C(C)(C)C)ccc1OCCC
InChIInChI=1S/C20H30O/c1-8-10-15(3)16(4)18-14-17(20(5,6)7)11-12-19(18)21-13-9-2/h11-12,14-16H,9,13H2,1-7H3
InChIKeyBZIVANASHRDUAN-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.54
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-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene
CID 83937789
1-(5-tert-butyl-2-propoxyphenyl)propan-1-ol
CID 82264401
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene
CID 83935565
5-amino-2-(5-tert-butyl-2-propoxyphenyl)heptan-4-ol
CID 83935661
1-(5-tert-butyl-2-propoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 82074289
4-tert-butyl-2-[(Z)-non-6-en-4-yl]-1-propoxybenzene
CID 83935649
5-tert-butyl-N-methyl-2-propoxyaniline
CID 82264393
1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
CID 141201801
5-tert-butyl-2-propoxybenzenesulfonyl chloride
CID 2757334
1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene
CID 83932479
4-tert-butyl-2-[(Z)-pent-3-enyl]-1-propoxybenzene
CID 83935642
4-fluoro-2-(2-methylpent-3-ynyl)-1-propoxybenzene
CID 83944195

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene?
The IUPAC name of 4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene (CID 83935637) is 4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene.
What is the SMILES notation for 4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene?
The canonical SMILES for 4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene is CC#CC(C)C(C)c1cc(C(C)(C)C)ccc1OCCC.
What is the InChIKey of 4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene?
The InChIKey is BZIVANASHRDUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-8-10-15(3)16(4)18-14-17(20(5,6)7)11-12-19(18)21-13-9-2/h11-12,14-16H,9,13H2,1-7H3.
What are the key properties of 4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene?
4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene has a molecular weight of 286.46 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene is sourced from PubChem (CID 83935637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).