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

C7H15BrO2 — CID 177040835

IUPAC1-bromo-2,2-dimethoxy-3-methylbutane
SMILESCOC(CBr)(OC)C(C)C
InChIInChI=1S/C7H15BrO2/c1-6(2)7(5-8,9-3)10-4/h6H,5H2,1-4H3
InChIKeyQCMHRTAKXDNPEN-UHFFFAOYSA-N
MW211.10 g/mol
LogP2.03
Rot. Bonds4

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

1-bromo-2,2-dimethoxy-3-methylbutane (PubChem CID 177040835) has the molecular formula C7H15BrO2 and a molecular weight of 211.10 g/mol. Its IUPAC name is 1-bromo-2,2-dimethoxy-3-methylbutane.

Molecular Properties

Compound Name1-bromo-2,2-dimethoxy-3-methylbutane
PubChem CID177040835
Molecular FormulaC7H15BrO2
Molecular Weight211.10 g/mol
Exact Mass210.03
IUPAC Name1-bromo-2,2-dimethoxy-3-methylbutane
SMILESCOC(CBr)(OC)C(C)C
InChIInChI=1S/C7H15BrO2/c1-6(2)7(5-8,9-3)10-4/h6H,5H2,1-4H3
InChIKeyQCMHRTAKXDNPEN-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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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Related Compounds

2,2-dimethoxy-3-methylbutan-1-ol
CID 57218658
3,3-dimethoxy-2,5-dimethylhexane
CID 130439483
3-ethyl-3-methoxy-2-methylpentane
CID 23384914
1-bromo-2-(bromomethyl)-2-(methoxymethyl)-3-methylbutane
CID 103985334
3-(bromomethyl)-5-methoxy-2,5-dimethylhexan-3-ol
CID 129235355
3-ethyl-3-methoxy-2,4-dimethylpentane
CID 23384912
CID 22644067
CID 22644067
1,2-dibromo-2,3-dimethylbutane
CID 15737638
1-bromo-4-methoxy-2,4-dimethylpentane
CID 66468850
4,4-bis(bromomethyl)-1-methoxy-5-methylhexane
CID 79455465
3,3-diethyl-2-methylpentane;ethane
CID 163394660
2,2-dibromo-3-methylbutane
CID 13047634

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2-dimethoxy-3-methylbutane?
The IUPAC name of 1-bromo-2,2-dimethoxy-3-methylbutane (CID 177040835) is 1-bromo-2,2-dimethoxy-3-methylbutane.
What is the SMILES notation for 1-bromo-2,2-dimethoxy-3-methylbutane?
The canonical SMILES for 1-bromo-2,2-dimethoxy-3-methylbutane is COC(CBr)(OC)C(C)C.
What is the InChIKey of 1-bromo-2,2-dimethoxy-3-methylbutane?
The InChIKey is QCMHRTAKXDNPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO2/c1-6(2)7(5-8,9-3)10-4/h6H,5H2,1-4H3.
What are the key properties of 1-bromo-2,2-dimethoxy-3-methylbutane?
1-bromo-2,2-dimethoxy-3-methylbutane has a molecular weight of 211.10 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-dimethoxy-3-methylbutane is sourced from PubChem (CID 177040835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).