4-(diethylamino)-2,4-dioxobutanoic acid

C8H13NO4 — CID 12778864

IUPAC4-(diethylamino)-2,4-dioxobutanoic acid
SMILESCCN(CC)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-3-9(4-2)7(11)5-6(10)8(12)13/h3-5H2,1-2H3,(H,12,13)
InChIKeyGDZXEEQVHGRVDR-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.10
Rot. Bonds5

About 4-(diethylamino)-2,4-dioxobutanoic acid

4-(diethylamino)-2,4-dioxobutanoic acid (PubChem CID 12778864) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 4-(diethylamino)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2,4-dioxobutanoic acid
PubChem CID12778864
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name4-(diethylamino)-2,4-dioxobutanoic acid
SMILESCCN(CC)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-3-9(4-2)7(11)5-6(10)8(12)13/h3-5H2,1-2H3,(H,12,13)
InChIKeyGDZXEEQVHGRVDR-UHFFFAOYSA-N
XLogP-0.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(diethylamino)-2,4-dioxobutanoic acid (CID 12778864) is 4-(diethylamino)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(diethylamino)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(diethylamino)-2,4-dioxobutanoic acid is CCN(CC)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-(diethylamino)-2,4-dioxobutanoic acid?
The InChIKey is GDZXEEQVHGRVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-9(4-2)7(11)5-6(10)8(12)13/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-(diethylamino)-2,4-dioxobutanoic acid?
4-(diethylamino)-2,4-dioxobutanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2,4-dioxobutanoic acid is sourced from PubChem (CID 12778864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).