(3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea

C9H14N2O3 — CID 135459428

IUPAC(3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea
SMILESCC(=O)C(/C=N/C(=O)N(C)C)=C(/C)O
InChIInChI=1S/C9H14N2O3/c1-6(12)8(7(2)13)5-10-9(14)11(3)4/h5,12H,1-4H3/b8-6-,10-5+
InChIKeyAALKPTOPDZEJCX-LTFLHPNNSA-N
MW198.22 g/mol
LogP1.16
Rot. Bonds2

About (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea

(3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea (PubChem CID 135459428) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea.

Molecular Properties

Compound Name(3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea
PubChem CID135459428
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea
SMILESCC(=O)C(/C=N/C(=O)N(C)C)=C(/C)O
InChIInChI=1S/C9H14N2O3/c1-6(12)8(7(2)13)5-10-9(14)11(3)4/h5,12H,1-4H3/b8-6-,10-5+
InChIKeyAALKPTOPDZEJCX-LTFLHPNNSA-N
XLogP1.16
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea 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 (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea?
The IUPAC name of (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea (CID 135459428) is (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea.
What is the SMILES notation for (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea?
The canonical SMILES for (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea is CC(=O)C(/C=N/C(=O)N(C)C)=C(/C)O.
What is the InChIKey of (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea?
The InChIKey is AALKPTOPDZEJCX-LTFLHPNNSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(12)8(7(2)13)5-10-9(14)11(3)4/h5,12H,1-4H3/b8-6-,10-5+.
What are the key properties of (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea?
(3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea has a molecular weight of 198.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea is sourced from PubChem (CID 135459428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).