azane;3-ethoxy-3-oxopropanoic acid

C5H11NO4 — CID 173322885

IUPACazane;3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)CC(=O)O.N
InChIInChI=1S/C5H8O4.H3N/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);1H3
InChIKeyDFJRXLDFLADIOK-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.19
Rot. Bonds3

About azane;3-ethoxy-3-oxopropanoic acid

azane;3-ethoxy-3-oxopropanoic acid (PubChem CID 173322885) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is azane;3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Nameazane;3-ethoxy-3-oxopropanoic acid
PubChem CID173322885
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Nameazane;3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)CC(=O)O.N
InChIInChI=1S/C5H8O4.H3N/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);1H3
InChIKeyDFJRXLDFLADIOK-UHFFFAOYSA-N
XLogP0.19
TPSA98.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
1-chloropentane;3-ethoxy-3-oxopropanoic acid
CID 174303485
3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid
CID 87583890
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
diethyl decanedioate;propanedioic acid
CID 174518023
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103

Frequently Asked Questions

What is the IUPAC name of azane;3-ethoxy-3-oxopropanoic acid?
The IUPAC name of azane;3-ethoxy-3-oxopropanoic acid (CID 173322885) is azane;3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for azane;3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for azane;3-ethoxy-3-oxopropanoic acid is CCOC(=O)CC(=O)O.N.
What is the InChIKey of azane;3-ethoxy-3-oxopropanoic acid?
The InChIKey is DFJRXLDFLADIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.H3N/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);1H3.
What are the key properties of azane;3-ethoxy-3-oxopropanoic acid?
azane;3-ethoxy-3-oxopropanoic acid has a molecular weight of 149.15 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 173322885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).