1-(3-bromohexyl)-3-ethylcyclohexane

C14H27Br — CID 64507381

IUPAC1-(3-bromohexyl)-3-ethylcyclohexane
SMILESCCCC(Br)CCC1CCCC(CC)C1
InChIInChI=1S/C14H27Br/c1-3-6-14(15)10-9-13-8-5-7-12(4-2)11-13/h12-14H,3-11H2,1-2H3
InChIKeyGHRKFIAVNLVUSL-UHFFFAOYSA-N
MW275.27 g/mol
LogP5.55
Rot. Bonds6

About 1-(3-bromohexyl)-3-ethylcyclohexane

1-(3-bromohexyl)-3-ethylcyclohexane (PubChem CID 64507381) has the molecular formula C14H27Br and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-(3-bromohexyl)-3-ethylcyclohexane.

Molecular Properties

Compound Name1-(3-bromohexyl)-3-ethylcyclohexane
PubChem CID64507381
Molecular FormulaC14H27Br
Molecular Weight275.27 g/mol
Exact Mass274.13
IUPAC Name1-(3-bromohexyl)-3-ethylcyclohexane
SMILESCCCC(Br)CCC1CCCC(CC)C1
InChIInChI=1S/C14H27Br/c1-3-6-14(15)10-9-13-8-5-7-12(4-2)11-13/h12-14H,3-11H2,1-2H3
InChIKeyGHRKFIAVNLVUSL-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.27
LogP ≤ 55.55
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-(3-bromohexyl)-3-ethylcyclohexane?
The IUPAC name of 1-(3-bromohexyl)-3-ethylcyclohexane (CID 64507381) is 1-(3-bromohexyl)-3-ethylcyclohexane.
What is the SMILES notation for 1-(3-bromohexyl)-3-ethylcyclohexane?
The canonical SMILES for 1-(3-bromohexyl)-3-ethylcyclohexane is CCCC(Br)CCC1CCCC(CC)C1.
What is the InChIKey of 1-(3-bromohexyl)-3-ethylcyclohexane?
The InChIKey is GHRKFIAVNLVUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Br/c1-3-6-14(15)10-9-13-8-5-7-12(4-2)11-13/h12-14H,3-11H2,1-2H3.
What are the key properties of 1-(3-bromohexyl)-3-ethylcyclohexane?
1-(3-bromohexyl)-3-ethylcyclohexane has a molecular weight of 275.27 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromohexyl)-3-ethylcyclohexane is sourced from PubChem (CID 64507381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).