2-(2-methylbutan-2-ylperoxy)hexanoic acid

C11H22O4 — CID 22590317

IUPAC2-(2-methylbutan-2-ylperoxy)hexanoic acid
SMILESCCCCC(OOC(C)(C)CC)C(=O)O
InChIInChI=1S/C11H22O4/c1-5-7-8-9(10(12)13)14-15-11(3,4)6-2/h9H,5-8H2,1-4H3,(H,12,13)
InChIKeyWMALLOZAFQTOLL-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.77
Rot. Bonds8

About 2-(2-methylbutan-2-ylperoxy)hexanoic acid

2-(2-methylbutan-2-ylperoxy)hexanoic acid (PubChem CID 22590317) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 2-(2-methylbutan-2-ylperoxy)hexanoic acid.

Molecular Properties

Compound Name2-(2-methylbutan-2-ylperoxy)hexanoic acid
PubChem CID22590317
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2-(2-methylbutan-2-ylperoxy)hexanoic acid
SMILESCCCCC(OOC(C)(C)CC)C(=O)O
InChIInChI=1S/C11H22O4/c1-5-7-8-9(10(12)13)14-15-11(3,4)6-2/h9H,5-8H2,1-4H3,(H,12,13)
InChIKeyWMALLOZAFQTOLL-UHFFFAOYSA-N
XLogP2.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylbutan-2-ylperoxy)heptanoic acid
CID 87434015
7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid
CID 18381158
2-tert-butylperoxy-8-ethyldodecanoic acid
CID 151967277
2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid
CID 21275779
(2S)-2-methoxyhexanoic acid
CID 129373931
2-aminooxyheptanoic acid
CID 88524492
1-(2-methylbutan-2-ylperoxy)butan-1-ol
CID 141073486
2-nitrooxyhexanoic acid
CID 13130235
2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid
CID 21258716
2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-bromooxyheptanoic acid
CID 151321599

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-ylperoxy)hexanoic acid?
The IUPAC name of 2-(2-methylbutan-2-ylperoxy)hexanoic acid (CID 22590317) is 2-(2-methylbutan-2-ylperoxy)hexanoic acid.
What is the SMILES notation for 2-(2-methylbutan-2-ylperoxy)hexanoic acid?
The canonical SMILES for 2-(2-methylbutan-2-ylperoxy)hexanoic acid is CCCCC(OOC(C)(C)CC)C(=O)O.
What is the InChIKey of 2-(2-methylbutan-2-ylperoxy)hexanoic acid?
The InChIKey is WMALLOZAFQTOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-5-7-8-9(10(12)13)14-15-11(3,4)6-2/h9H,5-8H2,1-4H3,(H,12,13).
What are the key properties of 2-(2-methylbutan-2-ylperoxy)hexanoic acid?
2-(2-methylbutan-2-ylperoxy)hexanoic acid has a molecular weight of 218.29 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-ylperoxy)hexanoic acid is sourced from PubChem (CID 22590317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).