2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid

C20H36O8 — CID 87408564

IUPAC2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OOCC)C(=O)O
InChIInChI=1S/C20H36O8/c1-3-5-6-7-8-9-10-11-12-13-14-26-17(21)15-20(25,19(23)24)16-18(22)28-27-4-2/h25H,3-16H2,1-2H3,(H,23,24)
InChIKeyCJQKTWFTUBQFAW-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.54
Rot. Bonds18

About 2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid

2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 87408564) has the molecular formula C20H36O8 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid
PubChem CID87408564
Molecular FormulaC20H36O8
Molecular Weight404.50 g/mol
Exact Mass404.24
IUPAC Name2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OOCC)C(=O)O
InChIInChI=1S/C20H36O8/c1-3-5-6-7-8-9-10-11-12-13-14-26-17(21)15-20(25,19(23)24)16-18(22)28-27-4-2/h25H,3-16H2,1-2H3,(H,23,24)
InChIKeyCJQKTWFTUBQFAW-UHFFFAOYSA-N
XLogP3.54
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid
CID 150843708
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid
CID 57107396
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965

Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid (CID 87408564) is 2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid is CCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OOCC)C(=O)O.
What is the InChIKey of 2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is CJQKTWFTUBQFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O8/c1-3-5-6-7-8-9-10-11-12-13-14-26-17(21)15-20(25,19(23)24)16-18(22)28-27-4-2/h25H,3-16H2,1-2H3,(H,23,24).
What are the key properties of 2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid?
2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 404.50 g/mol, XLogP of 3.54, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 87408564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).