2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid

C16H32O4 — CID 87764068

IUPAC2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
SMILESCCCCC(CC)(OOC(C)(C)C(C)(C)CC)C(=O)O
InChIInChI=1S/C16H32O4/c1-8-11-12-16(10-3,13(17)18)20-19-15(6,7)14(4,5)9-2/h8-12H2,1-7H3,(H,17,18)
InChIKeyHXYCYSNEIGBBDJ-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.57
Rot. Bonds10

About 2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid

2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid (PubChem CID 87764068) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
PubChem CID87764068
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
SMILESCCCCC(CC)(OOC(C)(C)C(C)(C)CC)C(=O)O
InChIInChI=1S/C16H32O4/c1-8-11-12-16(10-3,13(17)18)20-19-15(6,7)14(4,5)9-2/h8-12H2,1-7H3,(H,17,18)
InChIKeyHXYCYSNEIGBBDJ-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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-methylperoxyhexanoic acid
CID 175904279
2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate
CID 87694854
2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid
CID 175724592
2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid
CID 141153642
2-ethyl-2-methoxyoctadecanoic acid
CID 174934080
2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid
CID 150805763
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid
CID 21258716
2-butyl-2-methylhexanoic acid
CID 15930803
2-decoxy-2-ethylbutanoic acid
CID 138578040
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
pentane-1,1,1-tricarboxylic acid
CID 19386814

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid?
The IUPAC name of 2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid (CID 87764068) is 2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid.
What is the SMILES notation for 2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid?
The canonical SMILES for 2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid is CCCCC(CC)(OOC(C)(C)C(C)(C)CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid?
The InChIKey is HXYCYSNEIGBBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-8-11-12-16(10-3,13(17)18)20-19-15(6,7)14(4,5)9-2/h8-12H2,1-7H3,(H,17,18).
What are the key properties of 2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid?
2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic 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 2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid is sourced from PubChem (CID 87764068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).