ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate

C15H19NO4 — CID 10707661

IUPACethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1c(C)ccc(C)c1CO
InChIInChI=1S/C15H19NO4/c1-4-20-14(19)8-7-13(18)16-15-11(3)6-5-10(2)12(15)9-17/h5-8,17H,4,9H2,1-3H3,(H,16,18)/b8-7+
InChIKeyXNRVKDHNXZBOKA-BQYQJAHWSA-N
MW277.32 g/mol
LogP1.85
Rot. Bonds5

About ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate

ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate (PubChem CID 10707661) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate
PubChem CID10707661
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1c(C)ccc(C)c1CO
InChIInChI=1S/C15H19NO4/c1-4-20-14(19)8-7-13(18)16-15-11(3)6-5-10(2)12(15)9-17/h5-8,17H,4,9H2,1-3H3,(H,16,18)/b8-7+
InChIKeyXNRVKDHNXZBOKA-BQYQJAHWSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate (CID 10707661) is ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1c(C)ccc(C)c1CO.
What is the InChIKey of ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate?
The InChIKey is XNRVKDHNXZBOKA-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-20-14(19)8-7-13(18)16-15-11(3)6-5-10(2)12(15)9-17/h5-8,17H,4,9H2,1-3H3,(H,16,18)/b8-7+.
What are the key properties of ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate?
ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(hydroxymethyl)-3,6-dimethylanilino]-4-oxobut-2-enoate is sourced from PubChem (CID 10707661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).