2-bromo-1,1-dimethoxy-3-methylbutane

C7H15BrO2 — CID 14269828

IUPAC2-bromo-1,1-dimethoxy-3-methylbutane
SMILESCOC(OC)C(Br)C(C)C
InChIInChI=1S/C7H15BrO2/c1-5(2)6(8)7(9-3)10-4/h5-7H,1-4H3
InChIKeyZQLMTSUVYBWVEX-UHFFFAOYSA-N
MW211.10 g/mol
LogP2.02
Rot. Bonds4

About 2-bromo-1,1-dimethoxy-3-methylbutane

2-bromo-1,1-dimethoxy-3-methylbutane (PubChem CID 14269828) has the molecular formula C7H15BrO2 and a molecular weight of 211.10 g/mol. Its IUPAC name is 2-bromo-1,1-dimethoxy-3-methylbutane.

Molecular Properties

Compound Name2-bromo-1,1-dimethoxy-3-methylbutane
PubChem CID14269828
Molecular FormulaC7H15BrO2
Molecular Weight211.10 g/mol
Exact Mass210.03
IUPAC Name2-bromo-1,1-dimethoxy-3-methylbutane
SMILESCOC(OC)C(Br)C(C)C
InChIInChI=1S/C7H15BrO2/c1-5(2)6(8)7(9-3)10-4/h5-7H,1-4H3
InChIKeyZQLMTSUVYBWVEX-UHFFFAOYSA-N
XLogP2.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.10
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1-dimethoxy-3-methylbutane?
The IUPAC name of 2-bromo-1,1-dimethoxy-3-methylbutane (CID 14269828) is 2-bromo-1,1-dimethoxy-3-methylbutane.
What is the SMILES notation for 2-bromo-1,1-dimethoxy-3-methylbutane?
The canonical SMILES for 2-bromo-1,1-dimethoxy-3-methylbutane is COC(OC)C(Br)C(C)C.
What is the InChIKey of 2-bromo-1,1-dimethoxy-3-methylbutane?
The InChIKey is ZQLMTSUVYBWVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO2/c1-5(2)6(8)7(9-3)10-4/h5-7H,1-4H3.
What are the key properties of 2-bromo-1,1-dimethoxy-3-methylbutane?
2-bromo-1,1-dimethoxy-3-methylbutane has a molecular weight of 211.10 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1-dimethoxy-3-methylbutane is sourced from PubChem (CID 14269828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).