3,4-diethoxydioxetane

C6H12O4 — CID 59986645

IUPAC3,4-diethoxydioxetane
SMILESCCOC1OOC1OCC
InChIInChI=1S/C6H12O4/c1-3-7-5-6(8-4-2)10-9-5/h5-6H,3-4H2,1-2H3
InChIKeyFQUFMHJWNHNACO-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.67
Rot. Bonds4

About 3,4-diethoxydioxetane

3,4-diethoxydioxetane (PubChem CID 59986645) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3,4-diethoxydioxetane.

Molecular Properties

Compound Name3,4-diethoxydioxetane
PubChem CID59986645
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name3,4-diethoxydioxetane
SMILESCCOC1OOC1OCC
InChIInChI=1S/C6H12O4/c1-3-7-5-6(8-4-2)10-9-5/h5-6H,3-4H2,1-2H3
InChIKeyFQUFMHJWNHNACO-UHFFFAOYSA-N
XLogP0.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.67
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

(2R,3S)-2,3-diethoxyoxirane
CID 10701862
2-(4,5-diethoxy-1,3-dioxolan-2-yl)-1,3-dioxolane-4,5-diol
CID 86153336
3-ethoxy-N-methyloxiran-2-amine
CID 154561397
(2S,3R,5S,6S)-2,3,5,6-tetraethoxy-4-methyloxane
CID 162134537
2-ethoxyoxane-3,4,5-triol
CID 22495206
(2R,3S,5S)-2-ethoxyoxane-3,4,5-triol
CID 163545288
6-ethoxy-2,5-dimethyloxane-3,4-diol
CID 159419325
(2S,5S)-2-ethoxy-6-ethyloxane-3,4,5-triol
CID 167273619
(2R,3R,4R,5R)-2-ethoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 14353032
2-ethoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 548249
3-(diethoxymethyl)-2-ethoxyoxolane
CID 11579424
2-ethoxy-3-[(3-methylthiiran-2-yl)methyl]oxirane
CID 123854628

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxydioxetane?
The IUPAC name of 3,4-diethoxydioxetane (CID 59986645) is 3,4-diethoxydioxetane.
What is the SMILES notation for 3,4-diethoxydioxetane?
The canonical SMILES for 3,4-diethoxydioxetane is CCOC1OOC1OCC.
What is the InChIKey of 3,4-diethoxydioxetane?
The InChIKey is FQUFMHJWNHNACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-3-7-5-6(8-4-2)10-9-5/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-diethoxydioxetane?
3,4-diethoxydioxetane has a molecular weight of 148.16 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxydioxetane is sourced from PubChem (CID 59986645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).