3-bromo-5-tert-butylcyclohexene

C10H17Br — CID 13263668

IUPAC3-bromo-5-tert-butylcyclohexene
SMILESCC(C)(C)C1CC=CC(Br)C1
InChIInChI=1S/C10H17Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4,6,8-9H,5,7H2,1-3H3
InChIKeyCJDSCKWYBHEAAU-UHFFFAOYSA-N
MW217.15 g/mol
LogP3.76
Rot. Bonds

About 3-bromo-5-tert-butylcyclohexene

3-bromo-5-tert-butylcyclohexene (PubChem CID 13263668) has the molecular formula C10H17Br and a molecular weight of 217.15 g/mol. Its IUPAC name is 3-bromo-5-tert-butylcyclohexene.

Molecular Properties

Compound Name3-bromo-5-tert-butylcyclohexene
PubChem CID13263668
Molecular FormulaC10H17Br
Molecular Weight217.15 g/mol
Exact Mass216.05
IUPAC Name3-bromo-5-tert-butylcyclohexene
SMILESCC(C)(C)C1CC=CC(Br)C1
InChIInChI=1S/C10H17Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4,6,8-9H,5,7H2,1-3H3
InChIKeyCJDSCKWYBHEAAU-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 53.76
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 3-bromo-5-tert-butylcyclohexene?
The IUPAC name of 3-bromo-5-tert-butylcyclohexene (CID 13263668) is 3-bromo-5-tert-butylcyclohexene.
What is the SMILES notation for 3-bromo-5-tert-butylcyclohexene?
The canonical SMILES for 3-bromo-5-tert-butylcyclohexene is CC(C)(C)C1CC=CC(Br)C1.
What is the InChIKey of 3-bromo-5-tert-butylcyclohexene?
The InChIKey is CJDSCKWYBHEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4,6,8-9H,5,7H2,1-3H3.
What are the key properties of 3-bromo-5-tert-butylcyclohexene?
3-bromo-5-tert-butylcyclohexene has a molecular weight of 217.15 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butylcyclohexene is sourced from PubChem (CID 13263668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).