2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene

C21H34O — CID 83934613

IUPAC2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene
SMILESCC/C=C\C(C)Cc1ccc(OCC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C21H34O/c1-8-9-10-17(4)13-18-11-12-20(22-15-16(2)3)19(14-18)21(5,6)7/h9-12,14,16-17H,8,13,15H2,1-7H3/b10-9-
InChIKeyHQGAGYYWPWUZKN-KTKRTIGZSA-N
MW302.50 g/mol
LogP6.16
Rot. Bonds7

About 2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene

2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene (PubChem CID 83934613) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene
PubChem CID83934613
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene
SMILESCC/C=C\C(C)Cc1ccc(OCC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C21H34O/c1-8-9-10-17(4)13-18-11-12-20(22-15-16(2)3)19(14-18)21(5,6)7/h9-12,14,16-17H,8,13,15H2,1-7H3/b10-9-
InChIKeyHQGAGYYWPWUZKN-KTKRTIGZSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.16
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

2-tert-butyl-1-ethoxy-4-[(Z)-2-methylhex-3-enyl]benzene
CID 83934383
[3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate
CID 112718833
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 82263941
3-tert-butyl-4-(2-methylpropoxy)benzonitrile
CID 82263936
1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene
CID 166721428
1-methyl-4-[(Z)-2-methylhex-3-enyl]benzene
CID 83930880
2-tert-butyl-4-hex-5-en-3-yl-1-(2-methylpropoxy)benzene
CID 83934607
2-[(2-tert-butyl-4-ethylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366667
1-(2-tert-butyl-4-prop-2-enylphenoxy)propan-2-amine
CID 67800851
2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene
CID 83934601
2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane
CID 83934518

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene?
The IUPAC name of 2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene (CID 83934613) is 2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene.
What is the SMILES notation for 2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene?
The canonical SMILES for 2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene is CC/C=C\C(C)Cc1ccc(OCC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene?
The InChIKey is HQGAGYYWPWUZKN-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H34O/c1-8-9-10-17(4)13-18-11-12-20(22-15-16(2)3)19(14-18)21(5,6)7/h9-12,14,16-17H,8,13,15H2,1-7H3/b10-9-.
What are the key properties of 2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene?
2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene has a molecular weight of 302.50 g/mol, XLogP of 6.16, 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-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene is sourced from PubChem (CID 83934613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).