1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane

C13H27BrO — CID 129235269

IUPAC1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
SMILESCC(C)(CCBr)CC(C)(C)OC(C)(C)C
InChIInChI=1S/C13H27BrO/c1-11(2,3)15-13(6,7)10-12(4,5)8-9-14/h8-10H2,1-7H3
InChIKeyYHRWSBPMIGBWQK-UHFFFAOYSA-N
MW279.26 g/mol
LogP4.78
Rot. Bonds5

About 1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane

1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane (PubChem CID 129235269) has the molecular formula C13H27BrO and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane.

Molecular Properties

Compound Name1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
PubChem CID129235269
Molecular FormulaC13H27BrO
Molecular Weight279.26 g/mol
Exact Mass278.12
IUPAC Name1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
SMILESCC(C)(CCBr)CC(C)(C)OC(C)(C)C
InChIInChI=1S/C13H27BrO/c1-11(2,3)15-13(6,7)10-12(4,5)8-9-14/h8-10H2,1-7H3
InChIKeyYHRWSBPMIGBWQK-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,5-dibromo-3,3-dimethylpentane
CID 12842710
tert-butyl 5-bromo-3,3-dimethylpentanoate
CID 167718322
1-methoxy-2,2,3,3,5-pentamethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 118260029
1,5-dibromo-3-(2-bromoethyl)-3-methylpentane
CID 13088376
2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;2-methylpropane
CID 87070138
1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane
CID 141078640
(2R)-1-chloro-3-ethyl-2,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 129235244
6-[6-(5-amino-2,4,4-trimethylpentan-2-yl)oxy-2,4,4,6-tetramethylheptan-2-yl]oxy-2,4,4,6-tetramethylheptan-2-amine
CID 144805334
copper;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 90105621
1-fluoro-3,3,5-trimethyl-5-methylsulfanyloxyhexane
CID 123665613
4-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxypentane
CID 88972268
ethane;2,2,4,4-tetramethylheptane
CID 143291913

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane?
The IUPAC name of 1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane (CID 129235269) is 1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane.
What is the SMILES notation for 1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane?
The canonical SMILES for 1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane is CC(C)(CCBr)CC(C)(C)OC(C)(C)C.
What is the InChIKey of 1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane?
The InChIKey is YHRWSBPMIGBWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO/c1-11(2,3)15-13(6,7)10-12(4,5)8-9-14/h8-10H2,1-7H3.
What are the key properties of 1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane?
1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane has a molecular weight of 279.26 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane is sourced from PubChem (CID 129235269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).