1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane

C13H25Br — CID 82930326

IUPAC1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane
SMILESCCC(CC)CC1CC(C)CCC1Br
InChIInChI=1S/C13H25Br/c1-4-11(5-2)9-12-8-10(3)6-7-13(12)14/h10-13H,4-9H2,1-3H3
InChIKeyOJDXKCYGJIFVKN-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.01
Rot. Bonds4

About 1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane

1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane (PubChem CID 82930326) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane.

Molecular Properties

Compound Name1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane
PubChem CID82930326
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane
SMILESCCC(CC)CC1CC(C)CCC1Br
InChIInChI=1S/C13H25Br/c1-4-11(5-2)9-12-8-10(3)6-7-13(12)14/h10-13H,4-9H2,1-3H3
InChIKeyOJDXKCYGJIFVKN-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane?
The IUPAC name of 1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane (CID 82930326) is 1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane.
What is the SMILES notation for 1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane?
The canonical SMILES for 1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane is CCC(CC)CC1CC(C)CCC1Br.
What is the InChIKey of 1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane?
The InChIKey is OJDXKCYGJIFVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Br/c1-4-11(5-2)9-12-8-10(3)6-7-13(12)14/h10-13H,4-9H2,1-3H3.
What are the key properties of 1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane?
1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane has a molecular weight of 261.25 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane is sourced from PubChem (CID 82930326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).