4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate

C9H14NO4- — CID 71372280

IUPAC4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate
SMILESCC(=CC(=O)[O-])C(=O)OCCN(C)C
InChIInChI=1S/C9H15NO4/c1-7(6-8(11)12)9(13)14-5-4-10(2)3/h6H,4-5H2,1-3H3,(H,11,12)/p-1
InChIKeyOIBXXJZBNZURNM-UHFFFAOYSA-M
MW200.21 g/mol
LogP-1.21
Rot. Bonds5

About 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate

4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate (PubChem CID 71372280) has the molecular formula C9H14NO4- and a molecular weight of 200.21 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate
PubChem CID71372280
Molecular FormulaC9H14NO4-
Molecular Weight200.21 g/mol
Exact Mass200.09
IUPAC Name4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate
SMILESCC(=CC(=O)[O-])C(=O)OCCN(C)C
InChIInChI=1S/C9H15NO4/c1-7(6-8(11)12)9(13)14-5-4-10(2)3/h6H,4-5H2,1-3H3,(H,11,12)/p-1
InChIKeyOIBXXJZBNZURNM-UHFFFAOYSA-M
XLogP-1.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-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

2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate
CID 139703809
2-(dimethylamino)ethyl 2-methylpent-2-enoate
CID 91329578
2-(dimethylamino)ethyl 2-amino-2-oxoacetate
CID 89128247
2-(dimethylamino)ethyl 3-amino-2-methylbut-2-enoate
CID 174335600
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethane;formaldehyde
CID 142905886
1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate
CID 72580896
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethanamine;hydrobromide
CID 175228289
2-(dimethylamino)ethyl 2-methyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)prop-2-enoate
CID 57042240
butanedioic acid;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 19967472
2-(dimethylamino)ethyl N,N-dimethylcarbamate
CID 15114748
[3-[2-(dimethylamino)ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659289

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate (CID 71372280) is 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate is CC(=CC(=O)[O-])C(=O)OCCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate?
The InChIKey is OIBXXJZBNZURNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO4/c1-7(6-8(11)12)9(13)14-5-4-10(2)3/h6H,4-5H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate?
4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate has a molecular weight of 200.21 g/mol, XLogP of -1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 71372280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).