1-(6-bromohexoxy)-5-methylhexane

C13H27BrO — CID 19987541

IUPAC1-(6-bromohexoxy)-5-methylhexane
SMILESCC(C)CCCCOCCCCCCBr
InChIInChI=1S/C13H27BrO/c1-13(2)9-5-8-12-15-11-7-4-3-6-10-14/h13H,3-12H2,1-2H3
InChIKeyAJVHVZVZQSVTKO-UHFFFAOYSA-N
MW279.26 g/mol
LogP4.78
Rot. Bonds11

About 1-(6-bromohexoxy)-5-methylhexane

1-(6-bromohexoxy)-5-methylhexane (PubChem CID 19987541) has the molecular formula C13H27BrO and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-(6-bromohexoxy)-5-methylhexane.

Molecular Properties

Compound Name1-(6-bromohexoxy)-5-methylhexane
PubChem CID19987541
Molecular FormulaC13H27BrO
Molecular Weight279.26 g/mol
Exact Mass278.12
IUPAC Name1-(6-bromohexoxy)-5-methylhexane
SMILESCC(C)CCCCOCCCCCCBr
InChIInChI=1S/C13H27BrO/c1-13(2)9-5-8-12-15-11-7-4-3-6-10-14/h13H,3-12H2,1-2H3
InChIKeyAJVHVZVZQSVTKO-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
1-bromo-11-methyldodecane
CID 15569727
1-bromo-20-methylhenicosane
CID 10982010
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
6-methyl-1-[3-(2-methylpropoxy)propoxy]heptane
CID 171593627
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
1-ethoxy-17-methyloctadecane
CID 91042875
6-methyl-1-(2-methylpropoxy)heptane
CID 58371735
17-fluoro-1-(4-methylpentoxy)octadecane
CID 154961215

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexoxy)-5-methylhexane?
The IUPAC name of 1-(6-bromohexoxy)-5-methylhexane (CID 19987541) is 1-(6-bromohexoxy)-5-methylhexane.
What is the SMILES notation for 1-(6-bromohexoxy)-5-methylhexane?
The canonical SMILES for 1-(6-bromohexoxy)-5-methylhexane is CC(C)CCCCOCCCCCCBr.
What is the InChIKey of 1-(6-bromohexoxy)-5-methylhexane?
The InChIKey is AJVHVZVZQSVTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO/c1-13(2)9-5-8-12-15-11-7-4-3-6-10-14/h13H,3-12H2,1-2H3.
What are the key properties of 1-(6-bromohexoxy)-5-methylhexane?
1-(6-bromohexoxy)-5-methylhexane has a molecular weight of 279.26 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxy)-5-methylhexane is sourced from PubChem (CID 19987541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).