2-bromo-1-ethoxy-1-methoxybutane

C7H15BrO2 — CID 24977484

IUPAC2-bromo-1-ethoxy-1-methoxybutane
SMILESCCOC(OC)C(Br)CC
InChIInChI=1S/C7H15BrO2/c1-4-6(8)7(9-3)10-5-2/h6-7H,4-5H2,1-3H3
InChIKeyDTHLQDNRUBLXTC-UHFFFAOYSA-N
MW211.10 g/mol
LogP2.17
Rot. Bonds5

About 2-bromo-1-ethoxy-1-methoxybutane

2-bromo-1-ethoxy-1-methoxybutane (PubChem CID 24977484) has the molecular formula C7H15BrO2 and a molecular weight of 211.10 g/mol. Its IUPAC name is 2-bromo-1-ethoxy-1-methoxybutane.

Molecular Properties

Compound Name2-bromo-1-ethoxy-1-methoxybutane
PubChem CID24977484
Molecular FormulaC7H15BrO2
Molecular Weight211.10 g/mol
Exact Mass210.03
IUPAC Name2-bromo-1-ethoxy-1-methoxybutane
SMILESCCOC(OC)C(Br)CC
InChIInChI=1S/C7H15BrO2/c1-4-6(8)7(9-3)10-5-2/h6-7H,4-5H2,1-3H3
InChIKeyDTHLQDNRUBLXTC-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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-ethoxy-1-methoxybutane?
The IUPAC name of 2-bromo-1-ethoxy-1-methoxybutane (CID 24977484) is 2-bromo-1-ethoxy-1-methoxybutane.
What is the SMILES notation for 2-bromo-1-ethoxy-1-methoxybutane?
The canonical SMILES for 2-bromo-1-ethoxy-1-methoxybutane is CCOC(OC)C(Br)CC.
What is the InChIKey of 2-bromo-1-ethoxy-1-methoxybutane?
The InChIKey is DTHLQDNRUBLXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO2/c1-4-6(8)7(9-3)10-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-bromo-1-ethoxy-1-methoxybutane?
2-bromo-1-ethoxy-1-methoxybutane has a molecular weight of 211.10 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethoxy-1-methoxybutane is sourced from PubChem (CID 24977484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).