4-(diethylamino)-2-methylidene-4-oxobutanoic acid

C9H15NO3 — CID 126748970

IUPAC4-(diethylamino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N(CC)CC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-10(5-2)8(11)6-7(3)9(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyDOSOOOXENCKCIK-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.89
Rot. Bonds5

About 4-(diethylamino)-2-methylidene-4-oxobutanoic acid

4-(diethylamino)-2-methylidene-4-oxobutanoic acid (PubChem CID 126748970) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 4-(diethylamino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2-methylidene-4-oxobutanoic acid
PubChem CID126748970
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name4-(diethylamino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N(CC)CC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-10(5-2)8(11)6-7(3)9(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyDOSOOOXENCKCIK-UHFFFAOYSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(diethylamino)-2-methylidene-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(diethylamino)-2-methylidene-4-oxobutanoic acid (CID 126748970) is 4-(diethylamino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(diethylamino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(diethylamino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)N(CC)CC)C(=O)O.
What is the InChIKey of 4-(diethylamino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is DOSOOOXENCKCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-10(5-2)8(11)6-7(3)9(12)13/h3-6H2,1-2H3,(H,12,13).
What are the key properties of 4-(diethylamino)-2-methylidene-4-oxobutanoic acid?
4-(diethylamino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 126748970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).