1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane

C14H25BrO — CID 173129383

IUPAC1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane
SMILESCCC(C)(C)CC1OC2(CBr)CCC1CC2
InChIInChI=1S/C14H25BrO/c1-4-13(2,3)9-12-11-5-7-14(10-15,16-12)8-6-11/h11-12H,4-10H2,1-3H3
InChIKeyAGBOKALRPMYOQO-UHFFFAOYSA-N
MW289.26 g/mol
LogP4.54
Rot. Bonds4

About 1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane

1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane (PubChem CID 173129383) has the molecular formula C14H25BrO and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane
PubChem CID173129383
Molecular FormulaC14H25BrO
Molecular Weight289.26 g/mol
Exact Mass288.11
IUPAC Name1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane
SMILESCCC(C)(C)CC1OC2(CBr)CCC1CC2
InChIInChI=1S/C14H25BrO/c1-4-13(2,3)9-12-11-5-7-14(10-15,16-12)8-6-11/h11-12H,4-10H2,1-3H3
InChIKeyAGBOKALRPMYOQO-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.54
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 1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane?
The IUPAC name of 1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane (CID 173129383) is 1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane is CCC(C)(C)CC1OC2(CBr)CCC1CC2.
What is the InChIKey of 1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane?
The InChIKey is AGBOKALRPMYOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO/c1-4-13(2,3)9-12-11-5-7-14(10-15,16-12)8-6-11/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane?
1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane has a molecular weight of 289.26 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(2,2-dimethylbutyl)-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 173129383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).