1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene

C17H25Br — CID 57289351

IUPAC1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene
SMILESC=CCC(Br)(c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C17H25Br/c1-7-12-17(18,13(2)3)15-10-8-14(9-11-15)16(4,5)6/h7-11,13H,1,12H2,2-6H3
InChIKeyCZRJCYRRBWPGEZ-UHFFFAOYSA-N
MW309.29 g/mol
LogP5.81
Rot. Bonds4

About 1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene

1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene (PubChem CID 57289351) has the molecular formula C17H25Br and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene
PubChem CID57289351
Molecular FormulaC17H25Br
Molecular Weight309.29 g/mol
Exact Mass308.11
IUPAC Name1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene
SMILESC=CCC(Br)(c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C17H25Br/c1-7-12-17(18,13(2)3)15-10-8-14(9-11-15)16(4,5)6/h7-11,13H,1,12H2,2-6H3
InChIKeyCZRJCYRRBWPGEZ-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.29
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylbutan-2-yl)-4-(3-methylhex-5-en-3-yl)benzene
CID 154692080
1-tert-butyl-4-(2,3-dimethylbutan-2-yl)benzene;ethane
CID 145287481
(2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal
CID 134956868
1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene
CID 170786148
1,4-bis(4-prop-2-enylhepta-1,6-dien-4-yl)benzene
CID 12066232
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451
1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene
CID 138969388
2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine
CID 55092390
(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
CID 171201850
1-tert-butyl-4-ethenylbenzene
CID 15627
(1S)-1-(4-tert-butylphenyl)pent-4-en-1-amine
CID 171221408
(4-tert-butylphenyl)-dimethyl-prop-2-enylsilane
CID 122202582

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene?
The IUPAC name of 1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene (CID 57289351) is 1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene.
What is the SMILES notation for 1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene?
The canonical SMILES for 1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene is C=CCC(Br)(c1ccc(C(C)(C)C)cc1)C(C)C.
What is the InChIKey of 1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene?
The InChIKey is CZRJCYRRBWPGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br/c1-7-12-17(18,13(2)3)15-10-8-14(9-11-15)16(4,5)6/h7-11,13H,1,12H2,2-6H3.
What are the key properties of 1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene?
1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene has a molecular weight of 309.29 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene is sourced from PubChem (CID 57289351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).