ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate

C8H14O6 — CID 140539209

IUPACethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate
SMILESCCOOC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C8H14O6/c1-4-13-14-7(11)8(3,12)6(10)5(2)9/h5,9,12H,4H2,1-3H3
InChIKeyGYSOFNIHTWHODB-UHFFFAOYSA-N
MW206.19 g/mol
LogP-0.82
Rot. Bonds5

About ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate

ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate (PubChem CID 140539209) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate.

Molecular Properties

Compound Nameethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate
PubChem CID140539209
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Nameethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate
SMILESCCOOC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C8H14O6/c1-4-13-14-7(11)8(3,12)6(10)5(2)9/h5,9,12H,4H2,1-3H3
InChIKeyGYSOFNIHTWHODB-UHFFFAOYSA-N
XLogP-0.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-2-hydroxypropaneperoxoate
CID 175313861
2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
CID 87194850
2,4-dihydroxy-2-methyl-3-oxopentanoic acid;zinc
CID 157494220
azane;ethyl 4-amino-2-hydroxy-2-methyl-3-oxopentanoate;oxalic acid
CID 88603855
chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate
CID 88924816
ethoxy propan-2-yl carbonate
CID 21290921
ethyl 2-methyl-2-[methyl(2-methylpropyl)amino]propanoate
CID 115128719
amino 4-amino-2-hydroxy-2-methyl-3-oxopentanoate
CID 22160977
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
2,4-dihydroxy-3-oxo-2-propylpentanoic acid
CID 87885039
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate?
The IUPAC name of ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate (CID 140539209) is ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate.
What is the SMILES notation for ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate?
The canonical SMILES for ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate is CCOOC(=O)C(C)(O)C(=O)C(C)O.
What is the InChIKey of ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate?
The InChIKey is GYSOFNIHTWHODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c1-4-13-14-7(11)8(3,12)6(10)5(2)9/h5,9,12H,4H2,1-3H3.
What are the key properties of ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate?
ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate has a molecular weight of 206.19 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate is sourced from PubChem (CID 140539209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).