[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate

C18H34O6 — CID 90779876

IUPAC[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
SMILESCCC(C)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(C)CC
InChIInChI=1S/C18H34O6/c1-9-13(3)15(19)21-23-17(5,6)11-12-18(7,8)24-22-16(20)14(4)10-2/h13-14H,9-12H2,1-8H3
InChIKeyYCWQINRJJWLSEK-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.37
Rot. Bonds11

About [2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate

[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate (PubChem CID 90779876) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is [2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate.

Molecular Properties

Compound Name[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
PubChem CID90779876
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Name[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
SMILESCCC(C)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(C)CC
InChIInChI=1S/C18H34O6/c1-9-13(3)15(19)21-23-17(5,6)11-12-18(7,8)24-22-16(20)14(4)10-2/h13-14H,9-12H2,1-8H3
InChIKeyYCWQINRJJWLSEK-UHFFFAOYSA-N
XLogP4.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate?
The IUPAC name of [2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate (CID 90779876) is [2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate.
What is the SMILES notation for [2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate?
The canonical SMILES for [2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate is CCC(C)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(C)CC.
What is the InChIKey of [2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate?
The InChIKey is YCWQINRJJWLSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6/c1-9-13(3)15(19)21-23-17(5,6)11-12-18(7,8)24-22-16(20)14(4)10-2/h13-14H,9-12H2,1-8H3.
What are the key properties of [2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate?
[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate has a molecular weight of 346.46 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate is sourced from PubChem (CID 90779876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).