diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate

C10H16O6 — CID 101158830

IUPACdiethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)[C@H](C)C=O
InChIInChI=1S/C10H16O6/c1-4-15-8(12)10(14,7(3)6-11)9(13)16-5-2/h6-7,14H,4-5H2,1-3H3/t7-/m1/s1
InChIKeyFWPGSPDSSIXEHC-SSDOTTSWSA-N
MW232.23 g/mol
LogP-0.32
Rot. Bonds6

About diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate

diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate (PubChem CID 101158830) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate
PubChem CID101158830
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namediethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)[C@H](C)C=O
InChIInChI=1S/C10H16O6/c1-4-15-8(12)10(14,7(3)6-11)9(13)16-5-2/h6-7,14H,4-5H2,1-3H3/t7-/m1/s1
InChIKeyFWPGSPDSSIXEHC-SSDOTTSWSA-N
XLogP-0.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.32
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

Ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477355
1,4,7,10,13,16-Hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid
CID 22460250
1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate
CID 87717336
Diethyl hydroxy(propan-2-yl)propanedioate
CID 292277
Succinic acid, 2,3-dimethyl-2-hydroxy-, dimethyl ester
CID 539495
Diethyl 2-ethyl-2-hydroxymalonate
CID 12406917
Diethyl 2-hydroxy-2-methylbutanedioate
CID 12732541
1,1,2,2-Tetramethoxycarbonylethanol
CID 10901907
Diethyl 2-hydroxy-2-(1-oxopropan-2-yl)propanedioate
CID 11368256
Diethyl 2,3-dihydroxy-2,3-dimethylbutanedioate
CID 14110375
Diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate
CID 72761045

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate?
The IUPAC name of diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate (CID 101158830) is diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate is CCOC(=O)C(O)(C(=O)OCC)[C@H](C)C=O.
What is the InChIKey of diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate?
The InChIKey is FWPGSPDSSIXEHC-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H16O6/c1-4-15-8(12)10(14,7(3)6-11)9(13)16-5-2/h6-7,14H,4-5H2,1-3H3/t7-/m1/s1.
What are the key properties of diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate?
diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate has a molecular weight of 232.23 g/mol, XLogP of -0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-2-[(2S)-1-oxopropan-2-yl]propanedioate is sourced from PubChem (CID 101158830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).