3-methyl-1-morpholin-4-ylbut-3-en-1-one

C9H15NO2 — CID 126995683

IUPAC3-methyl-1-morpholin-4-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CCOCC1
InChIInChI=1S/C9H15NO2/c1-8(2)7-9(11)10-3-5-12-6-4-10/h1,3-7H2,2H3
InChIKeyOFQOPRMJYIACHQ-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds2

About 3-methyl-1-morpholin-4-ylbut-3-en-1-one

3-methyl-1-morpholin-4-ylbut-3-en-1-one (PubChem CID 126995683) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-methyl-1-morpholin-4-ylbut-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-morpholin-4-ylbut-3-en-1-one
PubChem CID126995683
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-methyl-1-morpholin-4-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CCOCC1
InChIInChI=1S/C9H15NO2/c1-8(2)7-9(11)10-3-5-12-6-4-10/h1,3-7H2,2H3
InChIKeyOFQOPRMJYIACHQ-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-morpholin-4-ylbut-3-en-1-one?
The IUPAC name of 3-methyl-1-morpholin-4-ylbut-3-en-1-one (CID 126995683) is 3-methyl-1-morpholin-4-ylbut-3-en-1-one.
What is the SMILES notation for 3-methyl-1-morpholin-4-ylbut-3-en-1-one?
The canonical SMILES for 3-methyl-1-morpholin-4-ylbut-3-en-1-one is C=C(C)CC(=O)N1CCOCC1.
What is the InChIKey of 3-methyl-1-morpholin-4-ylbut-3-en-1-one?
The InChIKey is OFQOPRMJYIACHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(2)7-9(11)10-3-5-12-6-4-10/h1,3-7H2,2H3.
What are the key properties of 3-methyl-1-morpholin-4-ylbut-3-en-1-one?
3-methyl-1-morpholin-4-ylbut-3-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-morpholin-4-ylbut-3-en-1-one is sourced from PubChem (CID 126995683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).