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

C11H18O6 — CID 101158832

IUPACdiethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)[C@@H](C=O)CC
InChIInChI=1S/C11H18O6/c1-4-8(7-12)11(15,9(13)16-5-2)10(14)17-6-3/h7-8,15H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyNTYDOQVUZISPNZ-MRVPVSSYSA-N
MW246.26 g/mol
LogP0.07
Rot. Bonds7

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

diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate (PubChem CID 101158832) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate
PubChem CID101158832
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namediethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)[C@@H](C=O)CC
InChIInChI=1S/C11H18O6/c1-4-8(7-12)11(15,9(13)16-5-2)10(14)17-6-3/h7-8,15H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyNTYDOQVUZISPNZ-MRVPVSSYSA-N
XLogP0.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.07
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

diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate
CID 10968870
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
ethyl 2-ethyl-2-hydroxy-3-methylpentanoate
CID 79298792
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate
CID 102485507
ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477356
ethyl 2-[(2R)-butan-2-yl]sulfanyl-2-methylpropanoate
CID 59267905
ethyl 2-formyl-3,3-dimethylbutanoate
CID 90419513
ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate
CID 11779530
ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate
CID 59253287
5-formyl-2,4,4-trimethylheptanoic acid
CID 58489206

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate?
The IUPAC name of diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate (CID 101158832) is diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate is CCOC(=O)C(O)(C(=O)OCC)[C@@H](C=O)CC.
What is the InChIKey of diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate?
The InChIKey is NTYDOQVUZISPNZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-8(7-12)11(15,9(13)16-5-2)10(14)17-6-3/h7-8,15H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate?
diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate has a molecular weight of 246.26 g/mol, XLogP of 0.07, 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-[(2S)-1-oxobutan-2-yl]propanedioate is sourced from PubChem (CID 101158832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).