3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane

C7H14O4 — CID 18956408

IUPAC3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane
SMILESCCC1(C)OOC(C)(C)OO1
InChIInChI=1S/C7H14O4/c1-5-7(4)10-8-6(2,3)9-11-7/h5H2,1-4H3
InChIKeySRFQEDAOOIGAIP-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.76
Rot. Bonds1

About 3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane

3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane (PubChem CID 18956408) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane.

Molecular Properties

Compound Name3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane
PubChem CID18956408
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Name3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane
SMILESCCC1(C)OOC(C)(C)OO1
InChIInChI=1S/C7H14O4/c1-5-7(4)10-8-6(2,3)9-11-7/h5H2,1-4H3
InChIKeySRFQEDAOOIGAIP-UHFFFAOYSA-N
XLogP1.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane?
The IUPAC name of 3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane (CID 18956408) is 3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane.
What is the SMILES notation for 3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane?
The canonical SMILES for 3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane is CCC1(C)OOC(C)(C)OO1.
What is the InChIKey of 3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane?
The InChIKey is SRFQEDAOOIGAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-5-7(4)10-8-6(2,3)9-11-7/h5H2,1-4H3.
What are the key properties of 3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane?
3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane has a molecular weight of 162.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,6,6-trimethyl-1,2,4,5-tetraoxane is sourced from PubChem (CID 18956408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).