2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene

C16H27Br — CID 11109335

IUPAC2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(CC/C(C)=C/CCBr)C(C)(C)CCC1
InChIInChI=1S/C16H27Br/c1-13(7-6-12-17)9-10-15-14(2)8-5-11-16(15,3)4/h7H,5-6,8-12H2,1-4H3/b13-7+
InChIKeyJIAOWXWJOBVFLL-NTUHNPAUSA-N
MW299.30 g/mol
LogP6.02
Rot. Bonds5

About 2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene

2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene (PubChem CID 11109335) has the molecular formula C16H27Br and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene
PubChem CID11109335
Molecular FormulaC16H27Br
Molecular Weight299.30 g/mol
Exact Mass298.13
IUPAC Name2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(CC/C(C)=C/CCBr)C(C)(C)CCC1
InChIInChI=1S/C16H27Br/c1-13(7-6-12-17)9-10-15-14(2)8-5-11-16(15,3)4/h7H,5-6,8-12H2,1-4H3/b13-7+
InChIKeyJIAOWXWJOBVFLL-NTUHNPAUSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.30
LogP ≤ 56.02
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene (CID 11109335) is 2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene is CC1=C(CC/C(C)=C/CCBr)C(C)(C)CCC1.
What is the InChIKey of 2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene?
The InChIKey is JIAOWXWJOBVFLL-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H27Br/c1-13(7-6-12-17)9-10-15-14(2)8-5-11-16(15,3)4/h7H,5-6,8-12H2,1-4H3/b13-7+.
What are the key properties of 2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene?
2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene has a molecular weight of 299.30 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-bromo-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 11109335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).