(1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate

C11H19NO3 — CID 54692165

IUPAC(1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate
SMILESC/C([O-])=C1\C(=O)OCC[N+]1(C)C(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8(13)9-10(14)15-7-6-12(9,5)11(2,3)4/h6-7H2,1-5H3
InChIKeyGQFNWFJCKOFQAC-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.38
Rot. Bonds

About (1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate

(1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate (PubChem CID 54692165) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate.

Molecular Properties

Compound Name(1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate
PubChem CID54692165
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate
SMILESC/C([O-])=C1\C(=O)OCC[N+]1(C)C(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8(13)9-10(14)15-7-6-12(9,5)11(2,3)4/h6-7H2,1-5H3
InChIKeyGQFNWFJCKOFQAC-UHFFFAOYSA-N
XLogP0.38
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate?
The IUPAC name of (1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate (CID 54692165) is (1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate.
What is the SMILES notation for (1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate?
The canonical SMILES for (1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate is C/C([O-])=C1\C(=O)OCC[N+]1(C)C(C)(C)C.
What is the InChIKey of (1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate?
The InChIKey is GQFNWFJCKOFQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(13)9-10(14)15-7-6-12(9,5)11(2,3)4/h6-7H2,1-5H3.
What are the key properties of (1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate?
(1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate has a molecular weight of 213.28 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate is sourced from PubChem (CID 54692165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).