diethylamino 2-acetylbut-2-enoate

C10H17NO3 — CID 174392869

IUPACdiethylamino 2-acetylbut-2-enoate
SMILESCC=C(C(C)=O)C(=O)ON(CC)CC
InChIInChI=1S/C10H17NO3/c1-5-9(8(4)12)10(13)14-11(6-2)7-3/h5H,6-7H2,1-4H3
InChIKeyVTQDDKQZAROIMU-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds5

About diethylamino 2-acetylbut-2-enoate

diethylamino 2-acetylbut-2-enoate (PubChem CID 174392869) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is diethylamino 2-acetylbut-2-enoate.

Molecular Properties

Compound Namediethylamino 2-acetylbut-2-enoate
PubChem CID174392869
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namediethylamino 2-acetylbut-2-enoate
SMILESCC=C(C(C)=O)C(=O)ON(CC)CC
InChIInChI=1S/C10H17NO3/c1-5-9(8(4)12)10(13)14-11(6-2)7-3/h5H,6-7H2,1-4H3
InChIKeyVTQDDKQZAROIMU-UHFFFAOYSA-N
XLogP1.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethylamino 2-acetylbut-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

diethylamino 2-amino-2-oxoacetate
CID 123923586
(dibutylamino) 2-methylbut-2-enoate
CID 174778974
diethylamino 3-ethyl-5-hydroxy-2-methylpent-2-enoate
CID 57180067
[methyl(propyl)amino] 2-methylbut-2-enoate
CID 174771012
bis(diethylamino) hexanedioate
CID 18954541
but-3-en-2-yl 2-acetylbut-2-enoate
CID 71427747
[ethyl(methyl)amino] 2-methylpent-2-enoate
CID 174359164
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
(dipropylamino) 2-methylprop-2-enoate
CID 54482611
1-O-amino 3-O-(diethylamino) propanedioate
CID 174719636
ethyl (Z)-2-acetyl-4-methylhex-2-enoate
CID 25137440
3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid
CID 87146950

Frequently Asked Questions

What is the IUPAC name of diethylamino 2-acetylbut-2-enoate?
The IUPAC name of diethylamino 2-acetylbut-2-enoate (CID 174392869) is diethylamino 2-acetylbut-2-enoate.
What is the SMILES notation for diethylamino 2-acetylbut-2-enoate?
The canonical SMILES for diethylamino 2-acetylbut-2-enoate is CC=C(C(C)=O)C(=O)ON(CC)CC.
What is the InChIKey of diethylamino 2-acetylbut-2-enoate?
The InChIKey is VTQDDKQZAROIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-9(8(4)12)10(13)14-11(6-2)7-3/h5H,6-7H2,1-4H3.
What are the key properties of diethylamino 2-acetylbut-2-enoate?
diethylamino 2-acetylbut-2-enoate has a molecular weight of 199.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylamino 2-acetylbut-2-enoate is sourced from PubChem (CID 174392869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).