3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane

C9H18O4 — CID 118372986

IUPAC3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane
SMILESCCCC1(C)OOC(C)(CC)OO1
InChIInChI=1S/C9H18O4/c1-5-7-9(4)12-10-8(3,6-2)11-13-9/h5-7H2,1-4H3
InChIKeyRTYHLQDALRXSME-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.54
Rot. Bonds3

About 3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane

3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane (PubChem CID 118372986) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane.

Molecular Properties

Compound Name3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane
PubChem CID118372986
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane
SMILESCCCC1(C)OOC(C)(CC)OO1
InChIInChI=1S/C9H18O4/c1-5-7-9(4)12-10-8(3,6-2)11-13-9/h5-7H2,1-4H3
InChIKeyRTYHLQDALRXSME-UHFFFAOYSA-N
XLogP2.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.54
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-dimethyl-6-propyl-1,2,4,5-tetraoxane?
The IUPAC name of 3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane (CID 118372986) is 3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane.
What is the SMILES notation for 3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane?
The canonical SMILES for 3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane is CCCC1(C)OOC(C)(CC)OO1.
What is the InChIKey of 3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane?
The InChIKey is RTYHLQDALRXSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-5-7-9(4)12-10-8(3,6-2)11-13-9/h5-7H2,1-4H3.
What are the key properties of 3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane?
3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane has a molecular weight of 190.24 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,6-dimethyl-6-propyl-1,2,4,5-tetraoxane is sourced from PubChem (CID 118372986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).