4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid

C8H15NO4 — CID 88700025

IUPAC4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid
SMILESCN(C)CCOCC(=O)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-9(2)3-4-13-6-7(10)5-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyQIRAROSSQXZSAZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.39
Rot. Bonds7

About 4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid

4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid (PubChem CID 88700025) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid
PubChem CID88700025
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid
SMILESCN(C)CCOCC(=O)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-9(2)3-4-13-6-7(10)5-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyQIRAROSSQXZSAZ-UHFFFAOYSA-N
XLogP-0.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-2-one
CID 58408807
2-[2-(dimethylamino)ethoxy]-N-ethylacetamide
CID 170742434
6-(dimethylamino)-3-oxohexanoic acid
CID 174931957
2-[2-[2-(dimethylamino)ethoxy]ethoxy]-N,N-dimethylethanamine;ethane
CID 168987783
S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate
CID 146606124
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamic acid
CID 126503687
ethyl 2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]acetate
CID 20553419
4-(2-azidoethoxy)-3-oxobutanoic acid
CID 18798299
4-(methoxymethoxymethoxy)-3-oxobutanoic acid
CID 151680712
4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 21421399
2-[2-(dimethylamino)ethoxy]-N-hexylacetamide
CID 170742428
2-[2-(dimethylamino)ethoxy]-N,N-dipentylacetamide
CID 175987160

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid (CID 88700025) is 4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid is CN(C)CCOCC(=O)CC(=O)O.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid?
The InChIKey is QIRAROSSQXZSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-9(2)3-4-13-6-7(10)5-8(11)12/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid?
4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid is sourced from PubChem (CID 88700025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).