4-[2-(bromomethyl)-2-methylbutyl]oxane

C11H21BrO — CID 66050045

IUPAC4-[2-(bromomethyl)-2-methylbutyl]oxane
SMILESCCC(C)(CBr)CC1CCOCC1
InChIInChI=1S/C11H21BrO/c1-3-11(2,9-12)8-10-4-6-13-7-5-10/h10H,3-9H2,1-2H3
InChIKeyOPVYOQKOZDAPJS-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.61
Rot. Bonds4

About 4-[2-(bromomethyl)-2-methylbutyl]oxane

4-[2-(bromomethyl)-2-methylbutyl]oxane (PubChem CID 66050045) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-methylbutyl]oxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-methylbutyl]oxane
PubChem CID66050045
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name4-[2-(bromomethyl)-2-methylbutyl]oxane
SMILESCCC(C)(CBr)CC1CCOCC1
InChIInChI=1S/C11H21BrO/c1-3-11(2,9-12)8-10-4-6-13-7-5-10/h10H,3-9H2,1-2H3
InChIKeyOPVYOQKOZDAPJS-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(oxan-4-ylmethyl)butan-1-ol
CID 66058541
2-methyl-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)butan-1-amine
CID 55107237
2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol
CID 79450037
N,2-dimethyl-2-(oxan-4-ylmethyl)pentan-1-amine
CID 62725215
2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine
CID 65003847
4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane
CID 114774046
2-cyclopropyl-1-(oxan-4-yl)propan-2-amine
CID 82237683
2,2-dimethyl-3-(oxan-4-yl)propanal
CID 87406928
3-methyl-N-(oxan-4-ylmethyl)pentan-3-amine
CID 115685650
1-[2-methyl-1-(oxan-4-yl)propan-2-yl]piperazine
CID 116829845
(3S)-3-(2,2-dimethylpropyl)oxolane
CID 139100718
4-(2-methylbutan-2-yl)oxane
CID 91527752

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-2-methylbutyl]oxane?
The IUPAC name of 4-[2-(bromomethyl)-2-methylbutyl]oxane (CID 66050045) is 4-[2-(bromomethyl)-2-methylbutyl]oxane.
What is the SMILES notation for 4-[2-(bromomethyl)-2-methylbutyl]oxane?
The canonical SMILES for 4-[2-(bromomethyl)-2-methylbutyl]oxane is CCC(C)(CBr)CC1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)-2-methylbutyl]oxane?
The InChIKey is OPVYOQKOZDAPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-3-11(2,9-12)8-10-4-6-13-7-5-10/h10H,3-9H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-2-methylbutyl]oxane?
4-[2-(bromomethyl)-2-methylbutyl]oxane has a molecular weight of 249.19 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-methylbutyl]oxane is sourced from PubChem (CID 66050045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).