3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate

C11H17NO6 — CID 581563

IUPAC3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCC/N=C(\C)CC(=O)OC
InChIInChI=1S/C11H17NO6/c1-8(6-9(13)16-2)12-4-5-18-11(15)7-10(14)17-3/h4-7H2,1-3H3/b12-8+
InChIKeyTZPXFAAGOMVLSH-XYOKQWHBSA-N
MW259.26 g/mol
LogP0.12
Rot. Bonds7

About 3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate

3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate (PubChem CID 581563) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate
PubChem CID581563
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCC/N=C(\C)CC(=O)OC
InChIInChI=1S/C11H17NO6/c1-8(6-9(13)16-2)12-4-5-18-11(15)7-10(14)17-3/h4-7H2,1-3H3/b12-8+
InChIKeyTZPXFAAGOMVLSH-XYOKQWHBSA-N
XLogP0.12
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

n-Propylimine, acetylmalonic acid dimethyl ester
CID 535906
Malonic acid, 2-[1-(carbethoxymethylimino)ethyl]-, diethyl ester
CID 597690
Diethyl 2-(1-ethoxyethylideneamino)propanedioate
CID 11481965
Propyl 3-ethyliminobutanoate
CID 54218026
Ethyl 3-(2-methoxyethylimino)butanoate
CID 54551950
Ethyl 3-propyliminobutanoate
CID 118376093
Dimethyl 2-(1-ethoxyethylideneamino)propanedioate
CID 11106808
Methyl 2-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)acetate
CID 21813072
Diethyl 2-(propan-2-ylideneamino)propanedioate
CID 177478434

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate (CID 581563) is 3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate is COC(=O)CC(=O)OCC/N=C(\C)CC(=O)OC.
What is the InChIKey of 3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate?
The InChIKey is TZPXFAAGOMVLSH-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H17NO6/c1-8(6-9(13)16-2)12-4-5-18-11(15)7-10(14)17-3/h4-7H2,1-3H3/b12-8+.
What are the key properties of 3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate?
3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate has a molecular weight of 259.26 g/mol, XLogP of 0.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethyl] 1-O-methyl propanedioate is sourced from PubChem (CID 581563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).