2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid

C12H18O9 — CID 54257516

IUPAC2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid
SMILESCCOC(=O)C(=O)OC(C)CC(C)(C)OOC(=O)C(=O)O
InChIInChI=1S/C12H18O9/c1-5-18-10(16)11(17)19-7(2)6-12(3,4)21-20-9(15)8(13)14/h7H,5-6H2,1-4H3,(H,13,14)
InChIKeyRBDCNEOTJNSOKL-UHFFFAOYSA-N
MW306.27 g/mol
LogP0.21
Rot. Bonds6

About 2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid

2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid (PubChem CID 54257516) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid
PubChem CID54257516
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Name2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid
SMILESCCOC(=O)C(=O)OC(C)CC(C)(C)OOC(=O)C(=O)O
InChIInChI=1S/C12H18O9/c1-5-18-10(16)11(17)19-7(2)6-12(3,4)21-20-9(15)8(13)14/h7H,5-6H2,1-4H3,(H,13,14)
InChIKeyRBDCNEOTJNSOKL-UHFFFAOYSA-N
XLogP0.21
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate
CID 54483562
(4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 54132789
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649
4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 141494128
CID 159370772
CID 159370772
(4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate
CID 23346607
ethyl (2S)-2-amino-3-propan-2-yloxypropanoate
CID 94053176
(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid
CID 175499778
[4-(2-amino-3-methylbutanoyl)oxy-4-methylpentan-2-yl] 2-amino-3-methylbutanoate
CID 170203157
ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115142114
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
2-ethoxycarbonyl-5-methylhex-2-enoic acid
CID 87776954

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid?
The IUPAC name of 2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid (CID 54257516) is 2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid?
The canonical SMILES for 2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid is CCOC(=O)C(=O)OC(C)CC(C)(C)OOC(=O)C(=O)O.
What is the InChIKey of 2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid?
The InChIKey is RBDCNEOTJNSOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O9/c1-5-18-10(16)11(17)19-7(2)6-12(3,4)21-20-9(15)8(13)14/h7H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid?
2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid has a molecular weight of 306.27 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid is sourced from PubChem (CID 54257516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).