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

C14H25NO5 — CID 82965179

IUPAC4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOCCN(CCOCC)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C14H25NO5/c1-5-19-9-7-15(8-10-20-6-2)13(16)11(3)12(4)14(17)18/h5-10H2,1-4H3,(H,17,18)
InChIKeyZUIMYNMLKUWPDL-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.31
Rot. Bonds10

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

4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 82965179) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID82965179
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOCCN(CCOCC)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C14H25NO5/c1-5-19-9-7-15(8-10-20-6-2)13(16)11(3)12(4)14(17)18/h5-10H2,1-4H3,(H,17,18)
InChIKeyZUIMYNMLKUWPDL-UHFFFAOYSA-N
XLogP1.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77017357
1,1,3,3-tetrakis(2-ethoxyethyl)urea
CID 54341985
4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991390
4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993180
2-[2-ethoxyethyl(methyl)amino]-2-oxoacetic acid
CID 81061794
4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993174
N,N-bis(2-ethoxyethyl)-2,2-dimethylpropanamide
CID 82952265
2-bromo-N,N-bis(2-ethoxyethyl)butanamide
CID 82966254
N-(2-ethoxyethyl)-N-ethylcyclopropanecarboxamide
CID 63717858
2-[[2-ethoxyethyl(ethyl)carbamoyl]-ethylamino]acetic acid
CID 63692727
(2R)-2-amino-N,N-bis(2-ethoxyethyl)-3-methylbutanamide
CID 82966284
2-[bis(2-ethoxyethyl)carbamoyl-propylamino]acetic acid
CID 82937387

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 82965179) is 4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCOCCN(CCOCC)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is ZUIMYNMLKUWPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-5-19-9-7-15(8-10-20-6-2)13(16)11(3)12(4)14(17)18/h5-10H2,1-4H3,(H,17,18).
What are the key properties of 4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 82965179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).