2-bromo-1-butoxy-1,3-diethoxybutane

C12H25BrO3 — CID 71351272

IUPAC2-bromo-1-butoxy-1,3-diethoxybutane
SMILESCCCCOC(OCC)C(Br)C(C)OCC
InChIInChI=1S/C12H25BrO3/c1-5-8-9-16-12(15-7-3)11(13)10(4)14-6-2/h10-12H,5-9H2,1-4H3
InChIKeyFJVDJAMHENKXLF-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.35
Rot. Bonds10

About 2-bromo-1-butoxy-1,3-diethoxybutane

2-bromo-1-butoxy-1,3-diethoxybutane (PubChem CID 71351272) has the molecular formula C12H25BrO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-bromo-1-butoxy-1,3-diethoxybutane.

Molecular Properties

Compound Name2-bromo-1-butoxy-1,3-diethoxybutane
PubChem CID71351272
Molecular FormulaC12H25BrO3
Molecular Weight297.23 g/mol
Exact Mass296.10
IUPAC Name2-bromo-1-butoxy-1,3-diethoxybutane
SMILESCCCCOC(OCC)C(Br)C(C)OCC
InChIInChI=1S/C12H25BrO3/c1-5-8-9-16-12(15-7-3)11(13)10(4)14-6-2/h10-12H,5-9H2,1-4H3
InChIKeyFJVDJAMHENKXLF-UHFFFAOYSA-N
XLogP3.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-1,3-diethoxybutane?
The IUPAC name of 2-bromo-1-butoxy-1,3-diethoxybutane (CID 71351272) is 2-bromo-1-butoxy-1,3-diethoxybutane.
What is the SMILES notation for 2-bromo-1-butoxy-1,3-diethoxybutane?
The canonical SMILES for 2-bromo-1-butoxy-1,3-diethoxybutane is CCCCOC(OCC)C(Br)C(C)OCC.
What is the InChIKey of 2-bromo-1-butoxy-1,3-diethoxybutane?
The InChIKey is FJVDJAMHENKXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO3/c1-5-8-9-16-12(15-7-3)11(13)10(4)14-6-2/h10-12H,5-9H2,1-4H3.
What are the key properties of 2-bromo-1-butoxy-1,3-diethoxybutane?
2-bromo-1-butoxy-1,3-diethoxybutane has a molecular weight of 297.23 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-butoxy-1,3-diethoxybutane is sourced from PubChem (CID 71351272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).