2,2-bis(tert-butylperoxy)nonanedioic acid

C17H32O8 — CID 19003866

IUPAC2,2-bis(tert-butylperoxy)nonanedioic acid
SMILESCC(C)(C)OOC(CCCCCCC(=O)O)(OOC(C)(C)C)C(=O)O
InChIInChI=1S/C17H32O8/c1-15(2,3)22-24-17(14(20)21,25-23-16(4,5)6)12-10-8-7-9-11-13(18)19/h7-12H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyXGFGGLXRHWUDFB-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.69
Rot. Bonds12

About 2,2-bis(tert-butylperoxy)nonanedioic acid

2,2-bis(tert-butylperoxy)nonanedioic acid (PubChem CID 19003866) has the molecular formula C17H32O8 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2,2-bis(tert-butylperoxy)nonanedioic acid.

Molecular Properties

Compound Name2,2-bis(tert-butylperoxy)nonanedioic acid
PubChem CID19003866
Molecular FormulaC17H32O8
Molecular Weight364.44 g/mol
Exact Mass364.21
IUPAC Name2,2-bis(tert-butylperoxy)nonanedioic acid
SMILESCC(C)(C)OOC(CCCCCCC(=O)O)(OOC(C)(C)C)C(=O)O
InChIInChI=1S/C17H32O8/c1-15(2,3)22-24-17(14(20)21,25-23-16(4,5)6)12-10-8-7-9-11-13(18)19/h7-12H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyXGFGGLXRHWUDFB-UHFFFAOYSA-N
XLogP3.69
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid
CID 175577542
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
14-hydroxy-14-methylpentadecanoic acid
CID 548142
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(tert-butylperoxy)nonanedioic acid?
The IUPAC name of 2,2-bis(tert-butylperoxy)nonanedioic acid (CID 19003866) is 2,2-bis(tert-butylperoxy)nonanedioic acid.
What is the SMILES notation for 2,2-bis(tert-butylperoxy)nonanedioic acid?
The canonical SMILES for 2,2-bis(tert-butylperoxy)nonanedioic acid is CC(C)(C)OOC(CCCCCCC(=O)O)(OOC(C)(C)C)C(=O)O.
What is the InChIKey of 2,2-bis(tert-butylperoxy)nonanedioic acid?
The InChIKey is XGFGGLXRHWUDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O8/c1-15(2,3)22-24-17(14(20)21,25-23-16(4,5)6)12-10-8-7-9-11-13(18)19/h7-12H2,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 2,2-bis(tert-butylperoxy)nonanedioic acid?
2,2-bis(tert-butylperoxy)nonanedioic acid has a molecular weight of 364.44 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(tert-butylperoxy)nonanedioic acid is sourced from PubChem (CID 19003866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).