1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane

C9H15BrO3 — CID 66696532

IUPAC1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CCCBr)(CO1)OC2
InChIInChI=1S/C9H15BrO3/c1-8-5-12-9(7-11-8,13-6-8)3-2-4-10/h2-7H2,1H3
InChIKeyGZUWVTYVSHLMIO-UHFFFAOYSA-N
MW251.12 g/mol
LogP1.69
Rot. Bonds3

About 1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane

1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane (PubChem CID 66696532) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane
PubChem CID66696532
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Name1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CCCBr)(CO1)OC2
InChIInChI=1S/C9H15BrO3/c1-8-5-12-9(7-11-8,13-6-8)3-2-4-10/h2-7H2,1H3
InChIKeyGZUWVTYVSHLMIO-UHFFFAOYSA-N
XLogP1.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Bromobutyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 10515799
1-(2-Bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane
CID 140619962

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane (CID 66696532) is 1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane is CC12COC(CCCBr)(CO1)OC2.
What is the InChIKey of 1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane?
The InChIKey is GZUWVTYVSHLMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-8-5-12-9(7-11-8,13-6-8)3-2-4-10/h2-7H2,1H3.
What are the key properties of 1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane?
1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane has a molecular weight of 251.12 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 66696532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).