2-bromo-6-ethoxy-6-methyloctane

C11H23BrO — CID 22749775

IUPAC2-bromo-6-ethoxy-6-methyloctane
SMILESCCOC(C)(CC)CCCC(C)Br
InChIInChI=1S/C11H23BrO/c1-5-11(4,13-6-2)9-7-8-10(3)12/h10H,5-9H2,1-4H3
InChIKeyCLQRGGVDGMEGSJ-UHFFFAOYSA-N
MW251.21 g/mol
LogP4.15
Rot. Bonds7

About 2-bromo-6-ethoxy-6-methyloctane

2-bromo-6-ethoxy-6-methyloctane (PubChem CID 22749775) has the molecular formula C11H23BrO and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-6-methyloctane.

Molecular Properties

Compound Name2-bromo-6-ethoxy-6-methyloctane
PubChem CID22749775
Molecular FormulaC11H23BrO
Molecular Weight251.21 g/mol
Exact Mass250.09
IUPAC Name2-bromo-6-ethoxy-6-methyloctane
SMILESCCOC(C)(CC)CCCC(C)Br
InChIInChI=1S/C11H23BrO/c1-5-11(4,13-6-2)9-7-8-10(3)12/h10H,5-9H2,1-4H3
InChIKeyCLQRGGVDGMEGSJ-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxy-6-methyloctane?
The IUPAC name of 2-bromo-6-ethoxy-6-methyloctane (CID 22749775) is 2-bromo-6-ethoxy-6-methyloctane.
What is the SMILES notation for 2-bromo-6-ethoxy-6-methyloctane?
The canonical SMILES for 2-bromo-6-ethoxy-6-methyloctane is CCOC(C)(CC)CCCC(C)Br.
What is the InChIKey of 2-bromo-6-ethoxy-6-methyloctane?
The InChIKey is CLQRGGVDGMEGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrO/c1-5-11(4,13-6-2)9-7-8-10(3)12/h10H,5-9H2,1-4H3.
What are the key properties of 2-bromo-6-ethoxy-6-methyloctane?
2-bromo-6-ethoxy-6-methyloctane has a molecular weight of 251.21 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethoxy-6-methyloctane is sourced from PubChem (CID 22749775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).