diethyl 2-formyl-3-oxobutanedioate

C9H12O6 — CID 54233172

IUPACdiethyl 2-formyl-3-oxobutanedioate
SMILESCCOC(=O)C(=O)C(C=O)C(=O)OCC
InChIInChI=1S/C9H12O6/c1-3-14-8(12)6(5-10)7(11)9(13)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyQKRRFUPNORBPQP-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.50
Rot. Bonds6

About diethyl 2-formyl-3-oxobutanedioate

diethyl 2-formyl-3-oxobutanedioate (PubChem CID 54233172) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is diethyl 2-formyl-3-oxobutanedioate.

Molecular Properties

Compound Namediethyl 2-formyl-3-oxobutanedioate
PubChem CID54233172
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namediethyl 2-formyl-3-oxobutanedioate
SMILESCCOC(=O)C(=O)C(C=O)C(=O)OCC
InChIInChI=1S/C9H12O6/c1-3-14-8(12)6(5-10)7(11)9(13)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyQKRRFUPNORBPQP-UHFFFAOYSA-N
XLogP-0.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
CID 90691327
ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid
CID 175017150
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153
diethyl 2-methoxy-3-oxobutanedioate
CID 3029623
ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate
CID 10805112
CID 159370772
CID 159370772
ethyl 2-iodo-2-oxoacetate
CID 13205341
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
ethyl 2-methylpropanoate;formic acid
CID 175762228
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
ethyl 2-formyl-3,3-dimethylbutanoate
CID 90419513
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396

Frequently Asked Questions

What is the IUPAC name of diethyl 2-formyl-3-oxobutanedioate?
The IUPAC name of diethyl 2-formyl-3-oxobutanedioate (CID 54233172) is diethyl 2-formyl-3-oxobutanedioate.
What is the SMILES notation for diethyl 2-formyl-3-oxobutanedioate?
The canonical SMILES for diethyl 2-formyl-3-oxobutanedioate is CCOC(=O)C(=O)C(C=O)C(=O)OCC.
What is the InChIKey of diethyl 2-formyl-3-oxobutanedioate?
The InChIKey is QKRRFUPNORBPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-3-14-8(12)6(5-10)7(11)9(13)15-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 2-formyl-3-oxobutanedioate?
diethyl 2-formyl-3-oxobutanedioate has a molecular weight of 216.19 g/mol, XLogP of -0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-formyl-3-oxobutanedioate is sourced from PubChem (CID 54233172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).