1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane

C19H38O4 — CID 22720095

IUPAC1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane
SMILESCCC(C)(C)OOC1(OOC(C)(C)CC)CC(C)CC(C)(C)C1
InChIInChI=1S/C19H38O4/c1-10-17(6,7)20-22-19(23-21-18(8,9)11-2)13-15(3)12-16(4,5)14-19/h15H,10-14H2,1-9H3
InChIKeyVMJIDDGLSSJEFK-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.80
Rot. Bonds8

About 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane

1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane (PubChem CID 22720095) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane.

Molecular Properties

Compound Name1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane
PubChem CID22720095
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Name1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane
SMILESCCC(C)(C)OOC1(OOC(C)(C)CC)CC(C)CC(C)(C)C1
InChIInChI=1S/C19H38O4/c1-10-17(6,7)20-22-19(23-21-18(8,9)11-2)13-15(3)12-16(4,5)14-19/h15H,10-14H2,1-9H3
InChIKeyVMJIDDGLSSJEFK-UHFFFAOYSA-N
XLogP5.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane 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 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane?
The IUPAC name of 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane (CID 22720095) is 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane.
What is the SMILES notation for 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane?
The canonical SMILES for 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane is CCC(C)(C)OOC1(OOC(C)(C)CC)CC(C)CC(C)(C)C1.
What is the InChIKey of 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane?
The InChIKey is VMJIDDGLSSJEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4/c1-10-17(6,7)20-22-19(23-21-18(8,9)11-2)13-15(3)12-16(4,5)14-19/h15H,10-14H2,1-9H3.
What are the key properties of 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane?
1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane has a molecular weight of 330.51 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trimethyl-3,3-bis(2-methylbutan-2-ylperoxy)cyclohexane is sourced from PubChem (CID 22720095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).