4-(diethylamino)-3-oxobutanoic acid

C8H15NO3 — CID 89310098

IUPAC4-(diethylamino)-3-oxobutanoic acid
SMILESCCN(CC)CC(=O)CC(=O)O
InChIInChI=1S/C8H15NO3/c1-3-9(4-2)6-7(10)5-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyJILNRXYWZZZHOR-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.37
Rot. Bonds6

About 4-(diethylamino)-3-oxobutanoic acid

4-(diethylamino)-3-oxobutanoic acid (PubChem CID 89310098) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-(diethylamino)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(diethylamino)-3-oxobutanoic acid
PubChem CID89310098
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-(diethylamino)-3-oxobutanoic acid
SMILESCCN(CC)CC(=O)CC(=O)O
InChIInChI=1S/C8H15NO3/c1-3-9(4-2)6-7(10)5-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyJILNRXYWZZZHOR-UHFFFAOYSA-N
XLogP0.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;2-(diethylamino)acetic acid
CID 87268914
4-(diethylamino)-3-oxobutanal
CID 45088531
4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid
CID 88750767
bis(N,N-diethylethanamine);oxalic acid
CID 71339505
3,5,7-trioxononanoic acid
CID 71399755
N,N-diethylethanamine;hydroxycarbamic acid
CID 174953323
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
2-[ethyl-[2-(methoxycarbonylamino)-2-oxoethyl]amino]acetic acid
CID 61011883
2-[carboxymethyl(ethyl)amino]acetic acid;N-methylpropan-1-amine
CID 142211328
acetic acid;N,N-diethylethanamine;dihydrochloride
CID 173065244
bis(3-oxohexanoic acid);silane
CID 175228530
2-(diethylamino)-N,N-diethylacetamide
CID 13352066

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-3-oxobutanoic acid?
The IUPAC name of 4-(diethylamino)-3-oxobutanoic acid (CID 89310098) is 4-(diethylamino)-3-oxobutanoic acid.
What is the SMILES notation for 4-(diethylamino)-3-oxobutanoic acid?
The canonical SMILES for 4-(diethylamino)-3-oxobutanoic acid is CCN(CC)CC(=O)CC(=O)O.
What is the InChIKey of 4-(diethylamino)-3-oxobutanoic acid?
The InChIKey is JILNRXYWZZZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-9(4-2)6-7(10)5-8(11)12/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-(diethylamino)-3-oxobutanoic acid?
4-(diethylamino)-3-oxobutanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-3-oxobutanoic acid is sourced from PubChem (CID 89310098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).