3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane

C13H26O4 — CID 18183002

IUPAC3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane
SMILESCCCC1(C)OOC(C)(C)CCC(C)(C)OO1
InChIInChI=1S/C13H26O4/c1-7-8-13(6)16-14-11(2,3)9-10-12(4,5)15-17-13/h7-10H2,1-6H3
InChIKeyVOUZDAIELOXBAJ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.75
Rot. Bonds2

About 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane

3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane (PubChem CID 18183002) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane.

Molecular Properties

Compound Name3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane
PubChem CID18183002
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane
SMILESCCCC1(C)OOC(C)(C)CCC(C)(C)OO1
InChIInChI=1S/C13H26O4/c1-7-8-13(6)16-14-11(2,3)9-10-12(4,5)15-17-13/h7-10H2,1-6H3
InChIKeyVOUZDAIELOXBAJ-UHFFFAOYSA-N
XLogP3.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane?
The IUPAC name of 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane (CID 18183002) is 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane.
What is the SMILES notation for 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane?
The canonical SMILES for 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane is CCCC1(C)OOC(C)(C)CCC(C)(C)OO1.
What is the InChIKey of 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane?
The InChIKey is VOUZDAIELOXBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-7-8-13(6)16-14-11(2,3)9-10-12(4,5)15-17-13/h7-10H2,1-6H3.
What are the key properties of 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane?
3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane has a molecular weight of 246.35 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane is sourced from PubChem (CID 18183002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).