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

C8H16O4 — CID 163418145

IUPAC3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane
SMILESCCCC1(C)OOC(C)(C)OO1
InChIInChI=1S/C8H16O4/c1-5-6-8(4)11-9-7(2,3)10-12-8/h5-6H2,1-4H3
InChIKeyAGEMQLNEGWYQEX-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.15
Rot. Bonds2

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

3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane (PubChem CID 163418145) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane.

Molecular Properties

Compound Name3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane
PubChem CID163418145
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane
SMILESCCCC1(C)OOC(C)(C)OO1
InChIInChI=1S/C8H16O4/c1-5-6-8(4)11-9-7(2,3)10-12-8/h5-6H2,1-4H3
InChIKeyAGEMQLNEGWYQEX-UHFFFAOYSA-N
XLogP2.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.15
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 3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane?
The IUPAC name of 3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane (CID 163418145) is 3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane.
What is the SMILES notation for 3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane?
The canonical SMILES for 3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane is CCCC1(C)OOC(C)(C)OO1.
What is the InChIKey of 3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane?
The InChIKey is AGEMQLNEGWYQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-5-6-8(4)11-9-7(2,3)10-12-8/h5-6H2,1-4H3.
What are the key properties of 3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane?
3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane has a molecular weight of 176.21 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-6-propyl-1,2,4,5-tetraoxane is sourced from PubChem (CID 163418145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).