4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate

C11H15NO6 — CID 175460063

IUPAC4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC)C(=O)ONC(=O)CC(C)=O
InChIInChI=1S/C11H15NO6/c1-4-17-10(15)5-7(2)11(16)18-12-9(14)6-8(3)13/h2,4-6H2,1,3H3,(H,12,14)
InChIKeyQSDGVFVRCSDFRL-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.05
Rot. Bonds6

About 4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate

4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate (PubChem CID 175460063) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is 4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate
PubChem CID175460063
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC)C(=O)ONC(=O)CC(C)=O
InChIInChI=1S/C11H15NO6/c1-4-17-10(15)5-7(2)11(16)18-12-9(14)6-8(3)13/h2,4-6H2,1,3H3,(H,12,14)
InChIKeyQSDGVFVRCSDFRL-UHFFFAOYSA-N
XLogP0.05
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate
CID 175179984
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate
CID 141340682
diethyl propanedioate;titanium
CID 174779178

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate?
The IUPAC name of 4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate (CID 175460063) is 4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate is C=C(CC(=O)OCC)C(=O)ONC(=O)CC(C)=O.
What is the InChIKey of 4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate?
The InChIKey is QSDGVFVRCSDFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c1-4-17-10(15)5-7(2)11(16)18-12-9(14)6-8(3)13/h2,4-6H2,1,3H3,(H,12,14).
What are the key properties of 4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate?
4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate has a molecular weight of 257.24 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate is sourced from PubChem (CID 175460063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).