1-bromo-6-(3-methylbutoxy)hexane

C11H23BrO — CID 21434038

IUPAC1-bromo-6-(3-methylbutoxy)hexane
SMILESCC(C)CCOCCCCCCBr
InChIInChI=1S/C11H23BrO/c1-11(2)7-10-13-9-6-4-3-5-8-12/h11H,3-10H2,1-2H3
InChIKeyWVRIKFXUCRGTGI-UHFFFAOYSA-N
MW251.21 g/mol
LogP4.00
Rot. Bonds9

About 1-bromo-6-(3-methylbutoxy)hexane

1-bromo-6-(3-methylbutoxy)hexane (PubChem CID 21434038) has the molecular formula C11H23BrO and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-bromo-6-(3-methylbutoxy)hexane.

Molecular Properties

Compound Name1-bromo-6-(3-methylbutoxy)hexane
PubChem CID21434038
Molecular FormulaC11H23BrO
Molecular Weight251.21 g/mol
Exact Mass250.09
IUPAC Name1-bromo-6-(3-methylbutoxy)hexane
SMILESCC(C)CCOCCCCCCBr
InChIInChI=1S/C11H23BrO/c1-11(2)7-10-13-9-6-4-3-5-8-12/h11H,3-10H2,1-2H3
InChIKeyWVRIKFXUCRGTGI-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 54.00
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

1-Bromo-6-(tert-butoxy)hexane
CID 13491371
4-(3-Bromo-2-methylpropyl)oxane
CID 64671396
(r)-(+)-1-Bromo-6-t-butoxy-4-methylhexane
CID 129775794
1-Bromo-6-ethoxyhexane
CID 11735938
2-Bromo-1-ethoxyhexane
CID 13634282
1-(2-Bromoethoxy)hexane
CID 13972018
1-Bromo-1-ethoxyhexane
CID 19753610
1-Bromo-6-hexoxyhexane
CID 19987539
1-(6-Bromohexoxy)-5-methylhexane
CID 19987541
1-(6-Bromohexoxy)-3-ethylpentane
CID 19987554
1-(6-Bromohexoxy)-4,4-dimethylpentane
CID 19987564
1-(4-Bromobutoxy)-3-methylbutane
CID 21434065

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-(3-methylbutoxy)hexane?
The IUPAC name of 1-bromo-6-(3-methylbutoxy)hexane (CID 21434038) is 1-bromo-6-(3-methylbutoxy)hexane.
What is the SMILES notation for 1-bromo-6-(3-methylbutoxy)hexane?
The canonical SMILES for 1-bromo-6-(3-methylbutoxy)hexane is CC(C)CCOCCCCCCBr.
What is the InChIKey of 1-bromo-6-(3-methylbutoxy)hexane?
The InChIKey is WVRIKFXUCRGTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrO/c1-11(2)7-10-13-9-6-4-3-5-8-12/h11H,3-10H2,1-2H3.
What are the key properties of 1-bromo-6-(3-methylbutoxy)hexane?
1-bromo-6-(3-methylbutoxy)hexane has a molecular weight of 251.21 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-(3-methylbutoxy)hexane is sourced from PubChem (CID 21434038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).