4-(2-azidoethoxy)-3-oxobutanoic acid

C6H9N3O4 — CID 18798299

IUPAC4-(2-azidoethoxy)-3-oxobutanoic acid
SMILES[N-]=[N+]=NCCOCC(=O)CC(=O)O
InChIInChI=1S/C6H9N3O4/c7-9-8-1-2-13-4-5(10)3-6(11)12/h1-4H2,(H,11,12)
InChIKeyXGAGKRZYKHVTKV-UHFFFAOYSA-N
MW187.15 g/mol
LogP0.36
Rot. Bonds7

About 4-(2-azidoethoxy)-3-oxobutanoic acid

4-(2-azidoethoxy)-3-oxobutanoic acid (PubChem CID 18798299) has the molecular formula C6H9N3O4 and a molecular weight of 187.15 g/mol. Its IUPAC name is 4-(2-azidoethoxy)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-azidoethoxy)-3-oxobutanoic acid
PubChem CID18798299
Molecular FormulaC6H9N3O4
Molecular Weight187.15 g/mol
Exact Mass187.06
IUPAC Name4-(2-azidoethoxy)-3-oxobutanoic acid
SMILES[N-]=[N+]=NCCOCC(=O)CC(=O)O
InChIInChI=1S/C6H9N3O4/c7-9-8-1-2-13-4-5(10)3-6(11)12/h1-4H2,(H,11,12)
InChIKeyXGAGKRZYKHVTKV-UHFFFAOYSA-N
XLogP0.36
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]ethoxy]acetic acid
CID 166868754
3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078450
3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59103378
methyl 2-[2-(2-azidoethoxy)ethoxy]acetate
CID 16723228
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 170910731
1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one
CID 58481307
N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-bromoacetamide
CID 77078486
1-azido-2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 118796295
1-azido-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 165429946
1-azido-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 118796317
5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
CID 165031768
2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid
CID 168747580

Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethoxy)-3-oxobutanoic acid?
The IUPAC name of 4-(2-azidoethoxy)-3-oxobutanoic acid (CID 18798299) is 4-(2-azidoethoxy)-3-oxobutanoic acid.
What is the SMILES notation for 4-(2-azidoethoxy)-3-oxobutanoic acid?
The canonical SMILES for 4-(2-azidoethoxy)-3-oxobutanoic acid is [N-]=[N+]=NCCOCC(=O)CC(=O)O.
What is the InChIKey of 4-(2-azidoethoxy)-3-oxobutanoic acid?
The InChIKey is XGAGKRZYKHVTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4/c7-9-8-1-2-13-4-5(10)3-6(11)12/h1-4H2,(H,11,12).
What are the key properties of 4-(2-azidoethoxy)-3-oxobutanoic acid?
4-(2-azidoethoxy)-3-oxobutanoic acid has a molecular weight of 187.15 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethoxy)-3-oxobutanoic acid is sourced from PubChem (CID 18798299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).