2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid

C8H13NO4 — CID 56606622

IUPAC2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid
SMILESCCOC(=O)C/C(C)=N/CC(=O)O
InChIInChI=1S/C8H13NO4/c1-3-13-8(12)4-6(2)9-5-7(10)11/h3-5H2,1-2H3,(H,10,11)/b9-6+
InChIKeyYWUBHAYNXXGXCI-RMKNXTFCSA-N
MW187.19 g/mol
LogP0.49
Rot. Bonds5

About 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid

2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid (PubChem CID 56606622) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid
PubChem CID56606622
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid
SMILESCCOC(=O)C/C(C)=N/CC(=O)O
InChIInChI=1S/C8H13NO4/c1-3-13-8(12)4-6(2)9-5-7(10)11/h3-5H2,1-2H3,(H,10,11)/b9-6+
InChIKeyYWUBHAYNXXGXCI-RMKNXTFCSA-N
XLogP0.49
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid?
The IUPAC name of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid (CID 56606622) is 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid.
What is the SMILES notation for 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid?
The canonical SMILES for 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid is CCOC(=O)C/C(C)=N/CC(=O)O.
What is the InChIKey of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid?
The InChIKey is YWUBHAYNXXGXCI-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-13-8(12)4-6(2)9-5-7(10)11/h3-5H2,1-2H3,(H,10,11)/b9-6+.
What are the key properties of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid?
2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid has a molecular weight of 187.19 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]acetic acid is sourced from PubChem (CID 56606622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).