diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate

C12H20O6 — CID 72761045

IUPACdiethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)C(C=O)C(C)C
InChIInChI=1S/C12H20O6/c1-5-17-10(14)12(16,11(15)18-6-2)9(7-13)8(3)4/h7-9,16H,5-6H2,1-4H3
InChIKeyNHNYSZIGYKBGND-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.31
Rot. Bonds7

About diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate

diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate (PubChem CID 72761045) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate
PubChem CID72761045
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namediethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)C(C=O)C(C)C
InChIInChI=1S/C12H20O6/c1-5-17-10(14)12(16,11(15)18-6-2)9(7-13)8(3)4/h7-9,16H,5-6H2,1-4H3
InChIKeyNHNYSZIGYKBGND-UHFFFAOYSA-N
XLogP0.31
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate
CID 14434352
Ethyl 2-ethyl-2-hydroxy-4-oxopentanoate
CID 57019487
Dimethyl 2-hydroxy-2-(isopropyl)succinate
CID 3016407
Diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate
CID 11334400
Diethyl 2-hydroxy-2-(1-oxopropan-2-yl)propanedioate
CID 11368256
Diethyl 2-hydroxy-2-(2-oxopropyl)propanedioate
CID 12731299
(2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid
CID 90779230
2-(3-Carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid
CID 90925465
diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate
CID 101158830
diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate
CID 101158836
Diethyl 2-hydroxy-2-(1-oxobutan-2-yl)propanedioate
CID 121221139
3-Hydroxy-3-(methoxycarbonyl)-4-methylpentanoic acid
CID 129661575

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate?
The IUPAC name of diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate (CID 72761045) is diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate is CCOC(=O)C(O)(C(=O)OCC)C(C=O)C(C)C.
What is the InChIKey of diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate?
The InChIKey is NHNYSZIGYKBGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-5-17-10(14)12(16,11(15)18-6-2)9(7-13)8(3)4/h7-9,16H,5-6H2,1-4H3.
What are the key properties of diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate?
diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate has a molecular weight of 260.29 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate is sourced from PubChem (CID 72761045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).