4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one

C18H34O5 — CID 141060815

IUPAC4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one
SMILESCCCC(C)(C)OOC1(OOC(C)(C)CCC)CCC(=O)CC1
InChIInChI=1S/C18H34O5/c1-7-11-16(3,4)20-22-18(13-9-15(19)10-14-18)23-21-17(5,6)12-8-2/h7-14H2,1-6H3
InChIKeyOFRHARDRGSUYEO-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.88
Rot. Bonds10

About 4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one

4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one (PubChem CID 141060815) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one.

Molecular Properties

Compound Name4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one
PubChem CID141060815
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one
SMILESCCCC(C)(C)OOC1(OOC(C)(C)CCC)CCC(=O)CC1
InChIInChI=1S/C18H34O5/c1-7-11-16(3,4)20-22-18(13-9-15(19)10-14-18)23-21-17(5,6)12-8-2/h7-14H2,1-6H3
InChIKeyOFRHARDRGSUYEO-UHFFFAOYSA-N
XLogP4.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
4-tert-butyl-4-ethylcyclohexan-1-one
CID 89045760
1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid
CID 87989035
1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane
CID 167294089
butane;cyclobutanone
CID 158137998
2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane
CID 101294728
1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane
CID 174921786
2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
CID 101294812
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
CID 54007656
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
propyl 1-amino-4-oxocyclohexane-1-carboxylate
CID 153351998
1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione
CID 57061228

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one?
The IUPAC name of 4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one (CID 141060815) is 4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one.
What is the SMILES notation for 4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one?
The canonical SMILES for 4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one is CCCC(C)(C)OOC1(OOC(C)(C)CCC)CCC(=O)CC1.
What is the InChIKey of 4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one?
The InChIKey is OFRHARDRGSUYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-7-11-16(3,4)20-22-18(13-9-15(19)10-14-18)23-21-17(5,6)12-8-2/h7-14H2,1-6H3.
What are the key properties of 4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one?
4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one has a molecular weight of 330.47 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-methylpentan-2-ylperoxy)cyclohexan-1-one is sourced from PubChem (CID 141060815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).