4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane

C19H38O4 — CID 101294652

IUPAC4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane
SMILESCCCC(C)(C)OOC1(OOC(C)(C)CCC)CCC(C)CC1
InChIInChI=1S/C19H38O4/c1-8-12-17(4,5)20-22-19(14-10-16(3)11-15-19)23-21-18(6,7)13-9-2/h16H,8-15H2,1-7H3
InChIKeyLZFIEOVKVXBYMU-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.95
Rot. Bonds10

About 4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane

4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane (PubChem CID 101294652) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is 4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane.

Molecular Properties

Compound Name4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane
PubChem CID101294652
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Name4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane
SMILESCCCC(C)(C)OOC1(OOC(C)(C)CCC)CCC(C)CC1
InChIInChI=1S/C19H38O4/c1-8-12-17(4,5)20-22-19(14-10-16(3)11-15-19)23-21-18(6,7)13-9-2/h16H,8-15H2,1-7H3
InChIKeyLZFIEOVKVXBYMU-UHFFFAOYSA-N
XLogP5.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane?
The IUPAC name of 4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane (CID 101294652) is 4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane.
What is the SMILES notation for 4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane?
The canonical SMILES for 4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane is CCCC(C)(C)OOC1(OOC(C)(C)CCC)CCC(C)CC1.
What is the InChIKey of 4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane?
The InChIKey is LZFIEOVKVXBYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4/c1-8-12-17(4,5)20-22-19(14-10-16(3)11-15-19)23-21-18(6,7)13-9-2/h16H,8-15H2,1-7H3.
What are the key properties of 4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane?
4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane has a molecular weight of 330.51 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-bis(2-methylpentan-2-ylperoxy)cyclohexane is sourced from PubChem (CID 101294652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).