1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate

C12H19NO5 — CID 72580896

IUPAC1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate
SMILESCCOC(=O)C=C(C(C)=O)C(=O)OCCN(C)C
InChIInChI=1S/C12H19NO5/c1-5-17-11(15)8-10(9(2)14)12(16)18-7-6-13(3)4/h8H,5-7H2,1-4H3
InChIKeyPSHSMSYSLFPJEN-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.17
Rot. Bonds7

About 1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate

1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate (PubChem CID 72580896) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate
PubChem CID72580896
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate
SMILESCCOC(=O)C=C(C(C)=O)C(=O)OCCN(C)C
InChIInChI=1S/C12H19NO5/c1-5-17-11(15)8-10(9(2)14)12(16)18-7-6-13(3)4/h8H,5-7H2,1-4H3
InChIKeyPSHSMSYSLFPJEN-UHFFFAOYSA-N
XLogP0.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate
CID 72580897
ethyl 3-carbamoyl-4-oxopent-2-enoate
CID 76529992
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl acetate
CID 131725052
2-(dimethylamino)ethyl 2-methylpent-2-enoate
CID 91329578
4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate
CID 71372280
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl 2-hydroxyprop-2-enoate
CID 174893121
sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
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
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
CID 71332704

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate (CID 72580896) is 1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate is CCOC(=O)C=C(C(C)=O)C(=O)OCCN(C)C.
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate?
The InChIKey is PSHSMSYSLFPJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-17-11(15)8-10(9(2)14)12(16)18-7-6-13(3)4/h8H,5-7H2,1-4H3.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate?
1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate has a molecular weight of 257.29 g/mol, XLogP of 0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate is sourced from PubChem (CID 72580896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).