1-(3-bromohexyl)-4-methylcyclohexane

C13H25Br — CID 64774091

IUPAC1-(3-bromohexyl)-4-methylcyclohexane
SMILESCCCC(Br)CCC1CCC(C)CC1
InChIInChI=1S/C13H25Br/c1-3-4-13(14)10-9-12-7-5-11(2)6-8-12/h11-13H,3-10H2,1-2H3
InChIKeyBQGSHXNZPLSMOM-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.16
Rot. Bonds5

About 1-(3-bromohexyl)-4-methylcyclohexane

1-(3-bromohexyl)-4-methylcyclohexane (PubChem CID 64774091) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-(3-bromohexyl)-4-methylcyclohexane.

Molecular Properties

Compound Name1-(3-bromohexyl)-4-methylcyclohexane
PubChem CID64774091
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name1-(3-bromohexyl)-4-methylcyclohexane
SMILESCCCC(Br)CCC1CCC(C)CC1
InChIInChI=1S/C13H25Br/c1-3-4-13(14)10-9-12-7-5-11(2)6-8-12/h11-13H,3-10H2,1-2H3
InChIKeyBQGSHXNZPLSMOM-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromohexyl)-3-ethylcyclohexane
CID 64507381
1-(4-iodoheptyl)-4-methylcyclohexane
CID 118203384
1-cyclopropylheptane-3,4-diol
CID 103455036
1-cyclopropyl-3-(4-methylcyclohexyl)propan-1-ol
CID 64775324
4,4-dimethyl-1-(4-methylcyclohexyl)pentan-3-amine
CID 64774900
1-(6-methoxy-3-propylhexyl)-4-methylcyclohexane
CID 163917952
1,3,6-trimethyl-9-propylcycloundecane
CID 123524783
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
1-methyl-4-propylcycloheptane
CID 90967653
5-(3-bromohexyl)-2,2-dimethyloxolane
CID 116523352
1-(3-butylheptyl)-6-methylcyclodecane
CID 135036007
3-ethylpentylcyclopropane
CID 91030831

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromohexyl)-4-methylcyclohexane?
The IUPAC name of 1-(3-bromohexyl)-4-methylcyclohexane (CID 64774091) is 1-(3-bromohexyl)-4-methylcyclohexane.
What is the SMILES notation for 1-(3-bromohexyl)-4-methylcyclohexane?
The canonical SMILES for 1-(3-bromohexyl)-4-methylcyclohexane is CCCC(Br)CCC1CCC(C)CC1.
What is the InChIKey of 1-(3-bromohexyl)-4-methylcyclohexane?
The InChIKey is BQGSHXNZPLSMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Br/c1-3-4-13(14)10-9-12-7-5-11(2)6-8-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-(3-bromohexyl)-4-methylcyclohexane?
1-(3-bromohexyl)-4-methylcyclohexane 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-(3-bromohexyl)-4-methylcyclohexane is sourced from PubChem (CID 64774091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).