6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene

C15H25Br — CID 167309660

IUPAC6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene
SMILESCC1=CC(C)C(C)CC1C1CCCC(Br)C1
InChIInChI=1S/C15H25Br/c1-10-7-12(3)15(8-11(10)2)13-5-4-6-14(16)9-13/h7,10-11,13-15H,4-6,8-9H2,1-3H3
InChIKeyKECMOSYHSVYJRJ-UHFFFAOYSA-N
MW285.27 g/mol
LogP5.18
Rot. Bonds1

About 6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene

6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene (PubChem CID 167309660) has the molecular formula C15H25Br and a molecular weight of 285.27 g/mol. Its IUPAC name is 6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene.

Molecular Properties

Compound Name6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene
PubChem CID167309660
Molecular FormulaC15H25Br
Molecular Weight285.27 g/mol
Exact Mass284.11
IUPAC Name6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene
SMILESCC1=CC(C)C(C)CC1C1CCCC(Br)C1
InChIInChI=1S/C15H25Br/c1-10-7-12(3)15(8-11(10)2)13-5-4-6-14(16)9-13/h7,10-11,13-15H,4-6,8-9H2,1-3H3
InChIKeyKECMOSYHSVYJRJ-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.27
LogP ≤ 55.18
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 6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene?
The IUPAC name of 6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene (CID 167309660) is 6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene.
What is the SMILES notation for 6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene?
The canonical SMILES for 6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene is CC1=CC(C)C(C)CC1C1CCCC(Br)C1.
What is the InChIKey of 6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene?
The InChIKey is KECMOSYHSVYJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25Br/c1-10-7-12(3)15(8-11(10)2)13-5-4-6-14(16)9-13/h7,10-11,13-15H,4-6,8-9H2,1-3H3.
What are the key properties of 6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene?
6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene has a molecular weight of 285.27 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene is sourced from PubChem (CID 167309660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).