3-hydroxy-1-morpholin-4-ylbut-2-en-1-one

C8H13NO3 — CID 124542722

IUPAC3-hydroxy-1-morpholin-4-ylbut-2-en-1-one
SMILESCC(O)=CC(=O)N1CCOCC1
InChIInChI=1S/C8H13NO3/c1-7(10)6-8(11)9-2-4-12-5-3-9/h6,10H,2-5H2,1H3
InChIKeyFUECLOXFJPIYKJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.31
Rot. Bonds1

About 3-hydroxy-1-morpholin-4-ylbut-2-en-1-one

3-hydroxy-1-morpholin-4-ylbut-2-en-1-one (PubChem CID 124542722) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-hydroxy-1-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-morpholin-4-ylbut-2-en-1-one
PubChem CID124542722
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-hydroxy-1-morpholin-4-ylbut-2-en-1-one
SMILESCC(O)=CC(=O)N1CCOCC1
InChIInChI=1S/C8H13NO3/c1-7(10)6-8(11)9-2-4-12-5-3-9/h6,10H,2-5H2,1H3
InChIKeyFUECLOXFJPIYKJ-UHFFFAOYSA-N
XLogP0.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.31
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of 3-hydroxy-1-morpholin-4-ylbut-2-en-1-one (CID 124542722) is 3-hydroxy-1-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-morpholin-4-ylbut-2-en-1-one is CC(O)=CC(=O)N1CCOCC1.
What is the InChIKey of 3-hydroxy-1-morpholin-4-ylbut-2-en-1-one?
The InChIKey is FUECLOXFJPIYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-7(10)6-8(11)9-2-4-12-5-3-9/h6,10H,2-5H2,1H3.
What are the key properties of 3-hydroxy-1-morpholin-4-ylbut-2-en-1-one?
3-hydroxy-1-morpholin-4-ylbut-2-en-1-one has a molecular weight of 171.20 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 124542722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).