diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate

C22H38O11 — CID 159983761

IUPACdiethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate
SMILESCCCC(=O)OCC.CCOC(=O)C(=O)C(CC)C(=O)OCC.CCOC(=O)C(=O)OCC
InChIInChI=1S/C10H16O5.C6H10O4.C6H12O2/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3;1-3-9-5(7)6(8)10-4-2;1-3-5-6(7)8-4-2/h7H,4-6H2,1-3H3;3-4H2,1-2H3;3-5H2,1-2H3
InChIKeyOGBMMVFUNOWTKO-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.17
Rot. Bonds11

About diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate

diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate (PubChem CID 159983761) has the molecular formula C22H38O11 and a molecular weight of 478.54 g/mol. Its IUPAC name is diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate.

Molecular Properties

Compound Namediethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate
PubChem CID159983761
Molecular FormulaC22H38O11
Molecular Weight478.54 g/mol
Exact Mass478.24
IUPAC Namediethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate
SMILESCCCC(=O)OCC.CCOC(=O)C(=O)C(CC)C(=O)OCC.CCOC(=O)C(=O)OCC
InChIInChI=1S/C10H16O5.C6H10O4.C6H12O2/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3;1-3-9-5(7)6(8)10-4-2;1-3-5-6(7)8-4-2/h7H,4-6H2,1-3H3;3-4H2,1-2H3;3-5H2,1-2H3
InChIKeyOGBMMVFUNOWTKO-UHFFFAOYSA-N
XLogP2.17
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate?
The IUPAC name of diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate (CID 159983761) is diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate.
What is the SMILES notation for diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate?
The canonical SMILES for diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate is CCCC(=O)OCC.CCOC(=O)C(=O)C(CC)C(=O)OCC.CCOC(=O)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate?
The InChIKey is OGBMMVFUNOWTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5.C6H10O4.C6H12O2/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3;1-3-9-5(7)6(8)10-4-2;1-3-5-6(7)8-4-2/h7H,4-6H2,1-3H3;3-4H2,1-2H3;3-5H2,1-2H3.
What are the key properties of diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate?
diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate has a molecular weight of 478.54 g/mol, XLogP of 2.17, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate is sourced from PubChem (CID 159983761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).