1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one

C27H52O12 — CID 121300201

IUPAC1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one
SMILESCC(=O)CC(C)(OO)OOC(C)(CC(C)=O)OO.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C17H34O4.C10H18O8/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;1-7(11)5-9(3,15-13)17-18-10(4,16-14)6-8(2)12/h13H,10-12H2,1-9H3;13-14H,5-6H2,1-4H3
InChIKeyGIEPILLBPZHWPY-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.33
Rot. Bonds13

About 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one

1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one (PubChem CID 121300201) has the molecular formula C27H52O12 and a molecular weight of 568.70 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one
PubChem CID121300201
Molecular FormulaC27H52O12
Molecular Weight568.70 g/mol
Exact Mass568.35
IUPAC Name1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one
SMILESCC(=O)CC(C)(OO)OOC(C)(CC(C)=O)OO.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C17H34O4.C10H18O8/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;1-7(11)5-9(3,15-13)17-18-10(4,16-14)6-8(2)12/h13H,10-12H2,1-9H3;13-14H,5-6H2,1-4H3
InChIKeyGIEPILLBPZHWPY-UHFFFAOYSA-N
XLogP6.33
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one?
The IUPAC name of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one (CID 121300201) is 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one?
The canonical SMILES for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one is CC(=O)CC(C)(OO)OOC(C)(CC(C)=O)OO.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1.
What is the InChIKey of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one?
The InChIKey is GIEPILLBPZHWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4.C10H18O8/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;1-7(11)5-9(3,15-13)17-18-10(4,16-14)6-8(2)12/h13H,10-12H2,1-9H3;13-14H,5-6H2,1-4H3.
What are the key properties of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one?
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one has a molecular weight of 568.70 g/mol, XLogP of 6.33, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one is sourced from PubChem (CID 121300201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).