3-bromo-4-butoxyoxolane

C8H15BrO2 — CID 114772096

IUPAC3-bromo-4-butoxyoxolane
SMILESCCCCOC1COCC1Br
InChIInChI=1S/C8H15BrO2/c1-2-3-4-11-8-6-10-5-7(8)9/h7-8H,2-6H2,1H3
InChIKeyODOOOFZVIVJBPJ-UHFFFAOYSA-N
MW223.11 g/mol
LogP1.97
Rot. Bonds4

About 3-bromo-4-butoxyoxolane

3-bromo-4-butoxyoxolane (PubChem CID 114772096) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is 3-bromo-4-butoxyoxolane.

Molecular Properties

Compound Name3-bromo-4-butoxyoxolane
PubChem CID114772096
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name3-bromo-4-butoxyoxolane
SMILESCCCCOC1COCC1Br
InChIInChI=1S/C8H15BrO2/c1-2-3-4-11-8-6-10-5-7(8)9/h7-8H,2-6H2,1H3
InChIKeyODOOOFZVIVJBPJ-UHFFFAOYSA-N
XLogP1.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(4-methylpentoxy)oxolane
CID 114773444
3-bromo-4-(2-propoxyethoxy)oxolane
CID 114774160
3-butoxy-4-iodooxolane
CID 114772097
3-bromo-4-(3-methylbutoxy)oxolane
CID 114772954
3-bromo-4-(2-propan-2-yloxyethoxy)oxolane
CID 114773080
1,2-dibutoxycyclohexane
CID 24962665
3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]oxan-4-ol
CID 104564775
3-bromo-4-pentoxythiolane 1,1-dioxide
CID 114773688
3,4-diethoxyoxolane
CID 14307969
2-bromo-3-pentoxythietane
CID 134299927
2-butoxy-1,3-dioxane
CID 13152295
2-butoxycyclobutan-1-ol
CID 123438323

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxyoxolane?
The IUPAC name of 3-bromo-4-butoxyoxolane (CID 114772096) is 3-bromo-4-butoxyoxolane.
What is the SMILES notation for 3-bromo-4-butoxyoxolane?
The canonical SMILES for 3-bromo-4-butoxyoxolane is CCCCOC1COCC1Br.
What is the InChIKey of 3-bromo-4-butoxyoxolane?
The InChIKey is ODOOOFZVIVJBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-2-3-4-11-8-6-10-5-7(8)9/h7-8H,2-6H2,1H3.
What are the key properties of 3-bromo-4-butoxyoxolane?
3-bromo-4-butoxyoxolane has a molecular weight of 223.11 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxyoxolane is sourced from PubChem (CID 114772096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).