(2S)-4-bromo-1,1-dimethoxy-2-methylbutane

C7H15BrO2 — CID 71609106

IUPAC(2S)-4-bromo-1,1-dimethoxy-2-methylbutane
SMILESCOC(OC)[C@@H](C)CCBr
InChIInChI=1S/C7H15BrO2/c1-6(4-5-8)7(9-2)10-3/h6-7H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyROCQQSCUMSBAJX-LURJTMIESA-N
MW211.10 g/mol
LogP2.03
Rot. Bonds5

About (2S)-4-bromo-1,1-dimethoxy-2-methylbutane

(2S)-4-bromo-1,1-dimethoxy-2-methylbutane (PubChem CID 71609106) has the molecular formula C7H15BrO2 and a molecular weight of 211.10 g/mol. Its IUPAC name is (2S)-4-bromo-1,1-dimethoxy-2-methylbutane.

Molecular Properties

Compound Name(2S)-4-bromo-1,1-dimethoxy-2-methylbutane
PubChem CID71609106
Molecular FormulaC7H15BrO2
Molecular Weight211.10 g/mol
Exact Mass210.03
IUPAC Name(2S)-4-bromo-1,1-dimethoxy-2-methylbutane
SMILESCOC(OC)[C@@H](C)CCBr
InChIInChI=1S/C7H15BrO2/c1-6(4-5-8)7(9-2)10-3/h6-7H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyROCQQSCUMSBAJX-LURJTMIESA-N
XLogP2.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-bromo-1,1-dimethoxy-2-methylbutane?
The IUPAC name of (2S)-4-bromo-1,1-dimethoxy-2-methylbutane (CID 71609106) is (2S)-4-bromo-1,1-dimethoxy-2-methylbutane.
What is the SMILES notation for (2S)-4-bromo-1,1-dimethoxy-2-methylbutane?
The canonical SMILES for (2S)-4-bromo-1,1-dimethoxy-2-methylbutane is COC(OC)[C@@H](C)CCBr.
What is the InChIKey of (2S)-4-bromo-1,1-dimethoxy-2-methylbutane?
The InChIKey is ROCQQSCUMSBAJX-LURJTMIESA-N. The full InChI is InChI=1S/C7H15BrO2/c1-6(4-5-8)7(9-2)10-3/h6-7H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of (2S)-4-bromo-1,1-dimethoxy-2-methylbutane?
(2S)-4-bromo-1,1-dimethoxy-2-methylbutane has a molecular weight of 211.10 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-bromo-1,1-dimethoxy-2-methylbutane is sourced from PubChem (CID 71609106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).