4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid

C12H21NO3 — CID 77101642

IUPAC4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CC(C)OCC1C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-4-11(12(14)15)5-6-13-7-10(3)16-8-9(13)2/h5,9-10H,4,6-8H2,1-3H3,(H,14,15)
InChIKeyBHPNJMHZFFSGLF-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.52
Rot. Bonds4

About 4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid

4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid (PubChem CID 77101642) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid
PubChem CID77101642
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CC(C)OCC1C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-4-11(12(14)15)5-6-13-7-10(3)16-8-9(13)2/h5,9-10H,4,6-8H2,1-3H3,(H,14,15)
InChIKeyBHPNJMHZFFSGLF-UHFFFAOYSA-N
XLogP1.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid (CID 77101642) is 4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid is CCC(=CCN1CC(C)OCC1C)C(=O)O.
What is the InChIKey of 4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid?
The InChIKey is BHPNJMHZFFSGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-11(12(14)15)5-6-13-7-10(3)16-8-9(13)2/h5,9-10H,4,6-8H2,1-3H3,(H,14,15).
What are the key properties of 4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid?
4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77101642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).