3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid

C17H34O4 — CID 155024546

IUPAC3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
SMILESCCC(C)(C)C(C)(C)OOC(C(=O)O)C(C)CC(C)(C)C
InChIInChI=1S/C17H34O4/c1-10-16(6,7)17(8,9)21-20-13(14(18)19)12(2)11-15(3,4)5/h12-13H,10-11H2,1-9H3,(H,18,19)
InChIKeyJKAAFWRYDWQNKQ-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.67
Rot. Bonds8

About 3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid

3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid (PubChem CID 155024546) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid.

Molecular Properties

Compound Name3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
PubChem CID155024546
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Name3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
SMILESCCC(C)(C)C(C)(C)OOC(C(=O)O)C(C)CC(C)(C)C
InChIInChI=1S/C17H34O4/c1-10-16(6,7)17(8,9)21-20-13(14(18)19)12(2)11-15(3,4)5/h12-13H,10-11H2,1-9H3,(H,18,19)
InChIKeyJKAAFWRYDWQNKQ-UHFFFAOYSA-N
XLogP4.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.67
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

3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid
CID 54078867
2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid
CID 21258716
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
2-hydroxy-3,5,5-trimethylhexanoic acid
CID 83906054
(2R)-2-amino-3,5,5-trimethylhexanoic acid
CID 175049210
ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123269776
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
3-amino-4,6,6-trimethylheptanoic acid
CID 83907086
2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
CID 87764068
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid?
The IUPAC name of 3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid (CID 155024546) is 3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid.
What is the SMILES notation for 3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid?
The canonical SMILES for 3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid is CCC(C)(C)C(C)(C)OOC(C(=O)O)C(C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid?
The InChIKey is JKAAFWRYDWQNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-10-16(6,7)17(8,9)21-20-13(14(18)19)12(2)11-15(3,4)5/h12-13H,10-11H2,1-9H3,(H,18,19).
What are the key properties of 3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid?
3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid has a molecular weight of 302.46 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid is sourced from PubChem (CID 155024546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).