1-bromo-4-ethyl-2-pentylcyclohexane

C13H25Br — CID 63472989

IUPAC1-bromo-4-ethyl-2-pentylcyclohexane
SMILESCCCCCC1CC(CC)CCC1Br
InChIInChI=1S/C13H25Br/c1-3-5-6-7-12-10-11(4-2)8-9-13(12)14/h11-13H,3-10H2,1-2H3
InChIKeyXCJMXQFYWMALAI-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.16
Rot. Bonds5

About 1-bromo-4-ethyl-2-pentylcyclohexane

1-bromo-4-ethyl-2-pentylcyclohexane (PubChem CID 63472989) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-bromo-4-ethyl-2-pentylcyclohexane.

Molecular Properties

Compound Name1-bromo-4-ethyl-2-pentylcyclohexane
PubChem CID63472989
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name1-bromo-4-ethyl-2-pentylcyclohexane
SMILESCCCCCC1CC(CC)CCC1Br
InChIInChI=1S/C13H25Br/c1-3-5-6-7-12-10-11(4-2)8-9-13(12)14/h11-13H,3-10H2,1-2H3
InChIKeyXCJMXQFYWMALAI-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-ethyl-2-(4-methoxybutyl)cyclohexane
CID 104649056
1-bromo-2-dodecyl-4-methylcyclohexane
CID 63472034
2-dodecyl-4-ethylcyclohexan-1-ol
CID 63461251
(4-ethyl-2-octylcyclohexyl)methanamine
CID 81012449
1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane
CID 63472984
2-butyl-4-ethyl-1-propylcyclohexane
CID 123402768
2-decyl-N,4-diethylcyclohexan-1-amine
CID 63403278
2-[2-(2-bromo-5-ethylcyclohexyl)ethyl]oxolane
CID 65166473
1-bromo-2-[3-(2-methoxyethoxy)propyl]-4-propylcyclohexane
CID 103411900
1-bromo-2-dodecylcycloheptane
CID 63471441
1-bromo-2-butyl-4-tert-butylcyclohexane
CID 63472618
2-butyl-N,4-diethylcyclohexan-1-amine
CID 63403670

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethyl-2-pentylcyclohexane?
The IUPAC name of 1-bromo-4-ethyl-2-pentylcyclohexane (CID 63472989) is 1-bromo-4-ethyl-2-pentylcyclohexane.
What is the SMILES notation for 1-bromo-4-ethyl-2-pentylcyclohexane?
The canonical SMILES for 1-bromo-4-ethyl-2-pentylcyclohexane is CCCCCC1CC(CC)CCC1Br.
What is the InChIKey of 1-bromo-4-ethyl-2-pentylcyclohexane?
The InChIKey is XCJMXQFYWMALAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Br/c1-3-5-6-7-12-10-11(4-2)8-9-13(12)14/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-bromo-4-ethyl-2-pentylcyclohexane?
1-bromo-4-ethyl-2-pentylcyclohexane has a molecular weight of 261.25 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethyl-2-pentylcyclohexane is sourced from PubChem (CID 63472989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).