1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene

C18H28O — CID 157186336

IUPAC1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene
SMILESCC(C)(C)C/C=C/COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H28O/c1-17(2,3)13-7-8-14-19-16-11-9-15(10-12-16)18(4,5)6/h7-12H,13-14H2,1-6H3/b8-7+
InChIKeyDEUVQDDIQOXGLM-BQYQJAHWSA-N
MW260.42 g/mol
LogP5.36
Rot. Bonds4

About 1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene

1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene (PubChem CID 157186336) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene
PubChem CID157186336
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene
SMILESCC(C)(C)C/C=C/COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H28O/c1-17(2,3)13-7-8-14-19-16-11-9-15(10-12-16)18(4,5)6/h7-12H,13-14H2,1-6H3/b8-7+
InChIKeyDEUVQDDIQOXGLM-BQYQJAHWSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-2-enoxy]-4-tert-butylbenzene
CID 59776904
1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene
CID 102298902
2-[4-[2-[4-(2-oxoethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde
CID 19379183
1-(4-tert-butylphenoxy)-N,2-dimethylpropan-2-amine
CID 94686640
4-[(E)-4-(4-aminophenoxy)but-2-enoxy]aniline
CID 23321989
N-methyl-4-(4-methylphenoxy)but-2-en-1-amine
CID 171158072
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
1-but-3-enoxy-4-tert-butylbenzene
CID 42600781
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
CID 77100441
1-[(E)-but-2-enoxy]-4-iodobenzene
CID 87803030

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene?
The IUPAC name of 1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene (CID 157186336) is 1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene.
What is the SMILES notation for 1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene?
The canonical SMILES for 1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene is CC(C)(C)C/C=C/COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene?
The InChIKey is DEUVQDDIQOXGLM-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H28O/c1-17(2,3)13-7-8-14-19-16-11-9-15(10-12-16)18(4,5)6/h7-12H,13-14H2,1-6H3/b8-7+.
What are the key properties of 1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene?
1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene has a molecular weight of 260.42 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene is sourced from PubChem (CID 157186336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).