7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid

C16H32O4 — CID 18381158

IUPAC7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid
SMILESCCCC(C)(C)OOC(CCCCC(C)(C)C)C(=O)O
InChIInChI=1S/C16H32O4/c1-7-11-16(5,6)20-19-13(14(17)18)10-8-9-12-15(2,3)4/h13H,7-12H2,1-6H3,(H,17,18)
InChIKeyGWFIOTIEXJHQPR-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.57
Rot. Bonds10

About 7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid

7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid (PubChem CID 18381158) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid.

Molecular Properties

Compound Name7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid
PubChem CID18381158
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid
SMILESCCCC(C)(C)OOC(CCCCC(C)(C)C)C(=O)O
InChIInChI=1S/C16H32O4/c1-7-11-16(5,6)20-19-13(14(17)18)10-8-9-12-15(2,3)4/h13H,7-12H2,1-6H3,(H,17,18)
InChIKeyGWFIOTIEXJHQPR-UHFFFAOYSA-N
XLogP4.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methylbutan-2-ylperoxy)heptanoic acid
CID 87434015
2-(2-methylbutan-2-ylperoxy)hexanoic acid
CID 22590317
7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid
CID 54030573
2-tert-butylperoxy-8-ethyldodecanoic acid
CID 151967277
7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid
CID 151442493
2,9,9-trimethyldecanoic acid
CID 142774628
2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate
CID 141390199
bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin
CID 141254644
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate
CID 175051792
2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
2,2-dimethylhexane;ethanol;2-methylpropanoic acid
CID 175103669

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid?
The IUPAC name of 7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid (CID 18381158) is 7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid.
What is the SMILES notation for 7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid?
The canonical SMILES for 7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid is CCCC(C)(C)OOC(CCCCC(C)(C)C)C(=O)O.
What is the InChIKey of 7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid?
The InChIKey is GWFIOTIEXJHQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-7-11-16(5,6)20-19-13(14(17)18)10-8-9-12-15(2,3)4/h13H,7-12H2,1-6H3,(H,17,18).
What are the key properties of 7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid?
7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid has a molecular weight of 288.43 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid is sourced from PubChem (CID 18381158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).