3-[1-(diethylamino)butoxy]-3-oxopropanoic acid

C11H21NO4 — CID 156562861

IUPAC3-[1-(diethylamino)butoxy]-3-oxopropanoic acid
SMILESCCCC(OC(=O)CC(=O)O)N(CC)CC
InChIInChI=1S/C11H21NO4/c1-4-7-9(12(5-2)6-3)16-11(15)8-10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyZETLHCWNCCWCGJ-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.47
Rot. Bonds8

About 3-[1-(diethylamino)butoxy]-3-oxopropanoic acid

3-[1-(diethylamino)butoxy]-3-oxopropanoic acid (PubChem CID 156562861) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[1-(diethylamino)butoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(diethylamino)butoxy]-3-oxopropanoic acid
PubChem CID156562861
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3-[1-(diethylamino)butoxy]-3-oxopropanoic acid
SMILESCCCC(OC(=O)CC(=O)O)N(CC)CC
InChIInChI=1S/C11H21NO4/c1-4-7-9(12(5-2)6-3)16-11(15)8-10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyZETLHCWNCCWCGJ-UHFFFAOYSA-N
XLogP1.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(diethylamino)butyl 2-methylprop-2-enoate
CID 87217870
3-hexan-2-yloxy-3-oxopropanoic acid
CID 87839274
3-(1-hydroxypentoxy)-3-oxopropanoic acid
CID 88689940
3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane
CID 88674896
methyl 2-[ethyl(pentan-2-yl)amino]acetate
CID 107885990
3-(dihydroxymethoxy)-3-oxopropanoic acid
CID 87524206
(2R)-2-(diethylamino)pentanoic acid
CID 30030442
3-[(2-carboxyacetyl)oxy-trimethylsilyloxymethoxy]-3-oxopropanoic acid
CID 88601705
bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate
CID 174659571
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
CID 22620509
3-oxo-3-(1-triethoxysilylpropoxy)propanoic acid
CID 23169573
cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
CID 175553635

Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)butoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[1-(diethylamino)butoxy]-3-oxopropanoic acid (CID 156562861) is 3-[1-(diethylamino)butoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(diethylamino)butoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(diethylamino)butoxy]-3-oxopropanoic acid is CCCC(OC(=O)CC(=O)O)N(CC)CC.
What is the InChIKey of 3-[1-(diethylamino)butoxy]-3-oxopropanoic acid?
The InChIKey is ZETLHCWNCCWCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-4-7-9(12(5-2)6-3)16-11(15)8-10(13)14/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-[1-(diethylamino)butoxy]-3-oxopropanoic acid?
3-[1-(diethylamino)butoxy]-3-oxopropanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylamino)butoxy]-3-oxopropanoic acid is sourced from PubChem (CID 156562861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).