4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H21NO4 — CID 77017357

IUPAC4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOCCN(CC)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-5-13(7-8-17-6-2)11(14)9(3)10(4)12(15)16/h5-8H2,1-4H3,(H,15,16)
InChIKeyXUPQBTWHQXSNLK-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.29
Rot. Bonds7

About 4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77017357) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77017357
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOCCN(CC)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-5-13(7-8-17-6-2)11(14)9(3)10(4)12(15)16/h5-8H2,1-4H3,(H,15,16)
InChIKeyXUPQBTWHQXSNLK-UHFFFAOYSA-N
XLogP1.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 82965179
4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991390
1,1,3,3-tetrakis(2-ethoxyethyl)urea
CID 54341985
2-[[2-ethoxyethyl(ethyl)carbamoyl]-ethylamino]acetic acid
CID 63692727
2-[2-ethoxyethyl(methyl)amino]-2-oxoacetic acid
CID 81061794
N-(2-ethoxyethyl)-N-ethyl-2-(methylamino)acetamide
CID 63691454
1-(2-ethoxyethyl)-3,3-diethyl-1-methylurea
CID 115887200
4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993180
N-(2-ethoxyethyl)-N-ethylbenzamide
CID 63718241
N-(2-ethoxyethyl)-N-ethylcyclopropanecarboxamide
CID 63717858
3-cyclopentyl-1-(2-ethoxyethyl)-1-ethylurea
CID 115618266
3-[2-ethoxyethyl(ethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55237345

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77017357) is 4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCOCCN(CC)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is XUPQBTWHQXSNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-13(7-8-17-6-2)11(14)9(3)10(4)12(15)16/h5-8H2,1-4H3,(H,15,16).
What are the key properties of 4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77017357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).