1-bromo-4-methoxy-2-methylbutane

C6H13BrO — CID 19979159

IUPAC1-bromo-4-methoxy-2-methylbutane
SMILESCOCCC(C)CBr
InChIInChI=1S/C6H13BrO/c1-6(5-7)3-4-8-2/h6H,3-5H2,1-2H3
InChIKeyFNBXXRBYYNSJCB-UHFFFAOYSA-N
MW181.07 g/mol
LogP2.05
Rot. Bonds4

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

1-bromo-4-methoxy-2-methylbutane (PubChem CID 19979159) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is 1-bromo-4-methoxy-2-methylbutane.

Molecular Properties

Compound Name1-bromo-4-methoxy-2-methylbutane
PubChem CID19979159
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name1-bromo-4-methoxy-2-methylbutane
SMILESCOCCC(C)CBr
InChIInChI=1S/C6H13BrO/c1-6(5-7)3-4-8-2/h6H,3-5H2,1-2H3
InChIKeyFNBXXRBYYNSJCB-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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-2-methylbutane?
The IUPAC name of 1-bromo-4-methoxy-2-methylbutane (CID 19979159) is 1-bromo-4-methoxy-2-methylbutane.
What is the SMILES notation for 1-bromo-4-methoxy-2-methylbutane?
The canonical SMILES for 1-bromo-4-methoxy-2-methylbutane is COCCC(C)CBr.
What is the InChIKey of 1-bromo-4-methoxy-2-methylbutane?
The InChIKey is FNBXXRBYYNSJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-6(5-7)3-4-8-2/h6H,3-5H2,1-2H3.
What are the key properties of 1-bromo-4-methoxy-2-methylbutane?
1-bromo-4-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 1-bromo-4-methoxy-2-methylbutane is sourced from PubChem (CID 19979159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).