3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane

C8H16O4 — CID 87172185

IUPAC3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane
SMILESCCOCC1COCC(C)OO1
InChIInChI=1S/C8H16O4/c1-3-9-5-8-6-10-4-7(2)11-12-8/h7-8H,3-6H2,1-2H3
InChIKeyGYJHJIMLOGQAMM-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.76
Rot. Bonds3

About 3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane

3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane (PubChem CID 87172185) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane.

Molecular Properties

Compound Name3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane
PubChem CID87172185
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane
SMILESCCOCC1COCC(C)OO1
InChIInChI=1S/C8H16O4/c1-3-9-5-8-6-10-4-7(2)11-12-8/h7-8H,3-6H2,1-2H3
InChIKeyGYJHJIMLOGQAMM-UHFFFAOYSA-N
XLogP0.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-2,6,9,12-tetraoxahexadecane
CID 24838540
3,6,9-Trimethyl-2,5,8,11-tetraoxadodecane
CID 15930777
2-Methoxy-1-[2-(2-methoxypropoxy)propoxy]propane
CID 552242
18-Methyl-2,5,8,11,14,17-hexaoxanonadecane
CID 6454511
2,13-Dimethyl-3,6,9,12-tetraoxatetradecane
CID 15153196
1,2,3-Tris(2-methoxyethoxy)propane
CID 22886703
1,2,3-Triethoxypropane
CID 548321
PPG 27 glyceryl ether
CID 24838541
12-Methyl-2,5,8,11-tetraoxatridecane
CID 6454509
15-Methyl-2,5,8,11,14-pentaoxahexadecane
CID 6454510
2-Methyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 6455778
2,16-Dimethyl-3,6,9,12,15-pentaoxaheptadecane
CID 14876025

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane?
The IUPAC name of 3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane (CID 87172185) is 3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane.
What is the SMILES notation for 3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane?
The canonical SMILES for 3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane is CCOCC1COCC(C)OO1.
What is the InChIKey of 3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane?
The InChIKey is GYJHJIMLOGQAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-3-9-5-8-6-10-4-7(2)11-12-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane?
3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane has a molecular weight of 176.21 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-7-methyl-1,2,5-trioxepane is sourced from PubChem (CID 87172185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).