4-bromo-1-methoxy-2-methylbutane

C6H13BrO — CID 115625046

IUPAC4-bromo-1-methoxy-2-methylbutane
SMILESCOCC(C)CCBr
InChIInChI=1S/C6H13BrO/c1-6(3-4-7)5-8-2/h6H,3-5H2,1-2H3
InChIKeyKSBXBERPJLDJCE-UHFFFAOYSA-N
MW181.07 g/mol
LogP2.05
Rot. Bonds4

About 4-bromo-1-methoxy-2-methylbutane

4-bromo-1-methoxy-2-methylbutane (PubChem CID 115625046) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2-methylbutane.

Molecular Properties

Compound Name4-bromo-1-methoxy-2-methylbutane
PubChem CID115625046
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name4-bromo-1-methoxy-2-methylbutane
SMILESCOCC(C)CCBr
InChIInChI=1S/C6H13BrO/c1-6(3-4-7)5-8-2/h6H,3-5H2,1-2H3
InChIKeyKSBXBERPJLDJCE-UHFFFAOYSA-N
XLogP2.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 52.05
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

(2S)-4-bromo-1-(methoxymethoxy)-2-methylbutane
CID 25123023
5-bromo-1-methoxy-2-methylhexane
CID 64508480
1-bromo-5-[2-(2-methoxyethoxy)ethoxy]-3-methylpentane
CID 104561196
(3S)-4-methoxy-3-methylbutan-1-ol
CID 87593216
ethane;5-methoxy-N,N,4-trimethylpentan-1-amine
CID 143609953
1,11-dimethoxy-2-methylundecane
CID 118982395
1,7-dibromo-3,5-dimethylheptane
CID 155037332
ethane;1-methoxy-2-methylbutane;propane
CID 143686071
1-methoxy-2-methyldecane
CID 13444249
4-ethoxy-1-methoxy-2-methylbutane
CID 102175642
1-methoxy-2,22-dimethyltetracosane
CID 86173032
1-methoxy-2,12-dimethyldocosane
CID 91752253

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-2-methylbutane?
The IUPAC name of 4-bromo-1-methoxy-2-methylbutane (CID 115625046) is 4-bromo-1-methoxy-2-methylbutane.
What is the SMILES notation for 4-bromo-1-methoxy-2-methylbutane?
The canonical SMILES for 4-bromo-1-methoxy-2-methylbutane is COCC(C)CCBr.
What is the InChIKey of 4-bromo-1-methoxy-2-methylbutane?
The InChIKey is KSBXBERPJLDJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-6(3-4-7)5-8-2/h6H,3-5H2,1-2H3.
What are the key properties of 4-bromo-1-methoxy-2-methylbutane?
4-bromo-1-methoxy-2-methylbutane has a molecular weight of 181.07 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2-methylbutane is sourced from PubChem (CID 115625046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).