3-bromo-1,1-dimethoxy-2-methylpropane

C6H13BrO2 — CID 14383755

IUPAC3-bromo-1,1-dimethoxy-2-methylpropane
SMILESCOC(OC)C(C)CBr
InChIInChI=1S/C6H13BrO2/c1-5(4-7)6(8-2)9-3/h5-6H,4H2,1-3H3
InChIKeySCEGDHNKONJYOV-UHFFFAOYSA-N
MW197.07 g/mol
LogP1.64
Rot. Bonds4

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

3-bromo-1,1-dimethoxy-2-methylpropane (PubChem CID 14383755) has the molecular formula C6H13BrO2 and a molecular weight of 197.07 g/mol. Its IUPAC name is 3-bromo-1,1-dimethoxy-2-methylpropane.

Molecular Properties

Compound Name3-bromo-1,1-dimethoxy-2-methylpropane
PubChem CID14383755
Molecular FormulaC6H13BrO2
Molecular Weight197.07 g/mol
Exact Mass196.01
IUPAC Name3-bromo-1,1-dimethoxy-2-methylpropane
SMILESCOC(OC)C(C)CBr
InChIInChI=1S/C6H13BrO2/c1-5(4-7)6(8-2)9-3/h5-6H,4H2,1-3H3
InChIKeySCEGDHNKONJYOV-UHFFFAOYSA-N
XLogP1.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 51.64
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 3-bromo-1,1-dimethoxy-2-methylpropane?
The IUPAC name of 3-bromo-1,1-dimethoxy-2-methylpropane (CID 14383755) is 3-bromo-1,1-dimethoxy-2-methylpropane.
What is the SMILES notation for 3-bromo-1,1-dimethoxy-2-methylpropane?
The canonical SMILES for 3-bromo-1,1-dimethoxy-2-methylpropane is COC(OC)C(C)CBr.
What is the InChIKey of 3-bromo-1,1-dimethoxy-2-methylpropane?
The InChIKey is SCEGDHNKONJYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO2/c1-5(4-7)6(8-2)9-3/h5-6H,4H2,1-3H3.
What are the key properties of 3-bromo-1,1-dimethoxy-2-methylpropane?
3-bromo-1,1-dimethoxy-2-methylpropane has a molecular weight of 197.07 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1-dimethoxy-2-methylpropane is sourced from PubChem (CID 14383755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).