2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid

C11H17NO6 — CID 56639329

IUPAC2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid
SMILESCCOC(=O)C(C)OC(=O)C/C(C)=N/CC(=O)O
InChIInChI=1S/C11H17NO6/c1-4-17-11(16)8(3)18-10(15)5-7(2)12-6-9(13)14/h8H,4-6H2,1-3H3,(H,13,14)/b12-7+
InChIKeyBTQHMKUBJSCNJC-KPKJPENVSA-N
MW259.26 g/mol
LogP0.42
Rot. Bonds7

About 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid

2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid (PubChem CID 56639329) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid
PubChem CID56639329
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid
SMILESCCOC(=O)C(C)OC(=O)C/C(C)=N/CC(=O)O
InChIInChI=1S/C11H17NO6/c1-4-17-11(16)8(3)18-10(15)5-7(2)12-6-9(13)14/h8H,4-6H2,1-3H3,(H,13,14)/b12-7+
InChIKeyBTQHMKUBJSCNJC-KPKJPENVSA-N
XLogP0.42
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid?
The IUPAC name of 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid (CID 56639329) is 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid.
What is the SMILES notation for 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid?
The canonical SMILES for 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid is CCOC(=O)C(C)OC(=O)C/C(C)=N/CC(=O)O.
What is the InChIKey of 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid?
The InChIKey is BTQHMKUBJSCNJC-KPKJPENVSA-N. The full InChI is InChI=1S/C11H17NO6/c1-4-17-11(16)8(3)18-10(15)5-7(2)12-6-9(13)14/h8H,4-6H2,1-3H3,(H,13,14)/b12-7+.
What are the key properties of 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid?
2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid has a molecular weight of 259.26 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid is sourced from PubChem (CID 56639329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).