3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane

C9H17BrO3 — CID 10658507

IUPAC3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane
SMILESCOC1(C)CCCC(C)(CBr)OO1
InChIInChI=1S/C9H17BrO3/c1-8(7-10)5-4-6-9(2,11-3)13-12-8/h4-7H2,1-3H3
InChIKeyHUIIFMKIPSXWHK-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.63
Rot. Bonds2

About 3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane

3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane (PubChem CID 10658507) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is 3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane.

Molecular Properties

Compound Name3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane
PubChem CID10658507
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Name3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane
SMILESCOC1(C)CCCC(C)(CBr)OO1
InChIInChI=1S/C9H17BrO3/c1-8(7-10)5-4-6-9(2,11-3)13-12-8/h4-7H2,1-3H3
InChIKeyHUIIFMKIPSXWHK-UHFFFAOYSA-N
XLogP2.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane?
The IUPAC name of 3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane (CID 10658507) is 3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane.
What is the SMILES notation for 3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane?
The canonical SMILES for 3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane is COC1(C)CCCC(C)(CBr)OO1.
What is the InChIKey of 3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane?
The InChIKey is HUIIFMKIPSXWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3/c1-8(7-10)5-4-6-9(2,11-3)13-12-8/h4-7H2,1-3H3.
What are the key properties of 3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane?
3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane has a molecular weight of 253.14 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane is sourced from PubChem (CID 10658507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).