4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane

C12H23BrO2 — CID 106471736

IUPAC4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane
SMILESCC(C)CCOCCC1COCCC1Br
InChIInChI=1S/C12H23BrO2/c1-10(2)3-6-14-7-4-11-9-15-8-5-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeyJLSDCTXXQAUKCT-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.24
Rot. Bonds6

About 4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane

4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane (PubChem CID 106471736) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane.

Molecular Properties

Compound Name4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane
PubChem CID106471736
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane
SMILESCC(C)CCOCCC1COCCC1Br
InChIInChI=1S/C12H23BrO2/c1-10(2)3-6-14-7-4-11-9-15-8-5-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeyJLSDCTXXQAUKCT-UHFFFAOYSA-N
XLogP3.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.24
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

2-[2-(3-methylbutoxy)ethyl]oxetane
CID 150212884
4-bromo-3-(2-methylsulfanylethyl)oxane
CID 106471751
4-bromo-3-heptyloxane
CID 106471599
4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane
CID 106471650
4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane
CID 106471587
3-(2-propoxyethyl)oxan-4-amine
CID 106469000
2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanamine
CID 104748684
2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone
CID 104751689
3-(2-butoxyethyl)-4-chlorooxane
CID 106471474
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]oxan-4-amine
CID 106469054
3-[2-(3-methoxypropoxy)ethyl]oxan-4-amine
CID 106469036
3-bromo-4-(3-methylbutoxy)oxolane
CID 114772954

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane?
The IUPAC name of 4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane (CID 106471736) is 4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane.
What is the SMILES notation for 4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane?
The canonical SMILES for 4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane is CC(C)CCOCCC1COCCC1Br.
What is the InChIKey of 4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane?
The InChIKey is JLSDCTXXQAUKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-10(2)3-6-14-7-4-11-9-15-8-5-12(11)13/h10-12H,3-9H2,1-2H3.
What are the key properties of 4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane?
4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane has a molecular weight of 279.22 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane is sourced from PubChem (CID 106471736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).