4-hydroxy-4-oxobut-2-enoate;tetraethylazanium

C12H23NO4 — CID 57346752

IUPAC4-hydroxy-4-oxobut-2-enoate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=C([O-])C=CC(=O)O
InChIInChI=1S/C8H20N.C4H4O4/c1-5-9(6-2,7-3)8-4;5-3(6)1-2-4(7)8/h5-8H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1
InChIKeyOLKRIVQBFQVHRL-UHFFFAOYSA-M
MW245.32 g/mol
LogP0.26
Rot. Bonds6

About 4-hydroxy-4-oxobut-2-enoate;tetraethylazanium

4-hydroxy-4-oxobut-2-enoate;tetraethylazanium (PubChem CID 57346752) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-hydroxy-4-oxobut-2-enoate;tetraethylazanium.

Molecular Properties

Compound Name4-hydroxy-4-oxobut-2-enoate;tetraethylazanium
PubChem CID57346752
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-hydroxy-4-oxobut-2-enoate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=C([O-])C=CC(=O)O
InChIInChI=1S/C8H20N.C4H4O4/c1-5-9(6-2,7-3)8-4;5-3(6)1-2-4(7)8/h5-8H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1
InChIKeyOLKRIVQBFQVHRL-UHFFFAOYSA-M
XLogP0.26
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-oxobut-2-enoate;tetraethylazanium?
The IUPAC name of 4-hydroxy-4-oxobut-2-enoate;tetraethylazanium (CID 57346752) is 4-hydroxy-4-oxobut-2-enoate;tetraethylazanium.
What is the SMILES notation for 4-hydroxy-4-oxobut-2-enoate;tetraethylazanium?
The canonical SMILES for 4-hydroxy-4-oxobut-2-enoate;tetraethylazanium is CC[N+](CC)(CC)CC.O=C([O-])C=CC(=O)O.
What is the InChIKey of 4-hydroxy-4-oxobut-2-enoate;tetraethylazanium?
The InChIKey is OLKRIVQBFQVHRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H4O4/c1-5-9(6-2,7-3)8-4;5-3(6)1-2-4(7)8/h5-8H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1.
What are the key properties of 4-hydroxy-4-oxobut-2-enoate;tetraethylazanium?
4-hydroxy-4-oxobut-2-enoate;tetraethylazanium has a molecular weight of 245.32 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-oxobut-2-enoate;tetraethylazanium is sourced from PubChem (CID 57346752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).