2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid

C22H42O6 — CID 18172288

IUPAC2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid
SMILESCC(C)(C)CC(C)(C)C(CCCC(=O)OO)(C(=O)OO)C(C)(C)CC(C)(C)C
InChIInChI=1S/C22H42O6/c1-18(2,3)14-20(7,8)22(17(24)28-26,13-11-12-16(23)27-25)21(9,10)15-19(4,5)6/h25-26H,11-15H2,1-10H3
InChIKeyFDPIWRRAORQLNL-UHFFFAOYSA-N
MW402.57 g/mol
LogP6.10
Rot. Bonds9

About 2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid

2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid (PubChem CID 18172288) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is 2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid.

Molecular Properties

Compound Name2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid
PubChem CID18172288
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid
SMILESCC(C)(C)CC(C)(C)C(CCCC(=O)OO)(C(=O)OO)C(C)(C)CC(C)(C)C
InChIInChI=1S/C22H42O6/c1-18(2,3)14-20(7,8)22(17(24)28-26,13-11-12-16(23)27-25)21(9,10)15-19(4,5)6/h25-26H,11-15H2,1-10H3
InChIKeyFDPIWRRAORQLNL-UHFFFAOYSA-N
XLogP6.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 56.10
H-Bond Donors ≤ 52
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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Related Compounds

2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid
CID 172733047
alumane;hexanediperoxoic acid
CID 173462864
4-aminobutaneperoxoic acid
CID 10887886
dimethyl 2,2-dimethylhexanedioate
CID 28400
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781
tetradecaneperoxoic acid;titanium
CID 87908201
hydroxy 2-butyl-2-ethyl-3,3,5,5-tetramethylhexaneperoxoate
CID 139535222
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
butaneperoxoic acid;hexaneperoxoic acid;pentaneperoxoic acid
CID 175089027
methyl 6,6-dimethylheptanoate
CID 20777196
butaneperoxoic acid;octadecaneperoxoic acid
CID 175012796
lithium;hydride;octadecaneperoxoic acid
CID 173037900

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid?
The IUPAC name of 2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid (CID 18172288) is 2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid.
What is the SMILES notation for 2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid?
The canonical SMILES for 2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid is CC(C)(C)CC(C)(C)C(CCCC(=O)OO)(C(=O)OO)C(C)(C)CC(C)(C)C.
What is the InChIKey of 2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid?
The InChIKey is FDPIWRRAORQLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-18(2,3)14-20(7,8)22(17(24)28-26,13-11-12-16(23)27-25)21(9,10)15-19(4,5)6/h25-26H,11-15H2,1-10H3.
What are the key properties of 2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid?
2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid has a molecular weight of 402.57 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid is sourced from PubChem (CID 18172288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).