3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one

C12H21NO2 — CID 79669383

IUPAC3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one
SMILESCCCN1CCOC(C(=O)C=C(C)C)C1
InChIInChI=1S/C12H21NO2/c1-4-5-13-6-7-15-12(9-13)11(14)8-10(2)3/h8,12H,4-7,9H2,1-3H3
InChIKeyRSWHXOCADLJSGZ-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.63
Rot. Bonds4

About 3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one

3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one (PubChem CID 79669383) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one
PubChem CID79669383
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one
SMILESCCCN1CCOC(C(=O)C=C(C)C)C1
InChIInChI=1S/C12H21NO2/c1-4-5-13-6-7-15-12(9-13)11(14)8-10(2)3/h8,12H,4-7,9H2,1-3H3
InChIKeyRSWHXOCADLJSGZ-UHFFFAOYSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
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 3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one (CID 79669383) is 3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one is CCCN1CCOC(C(=O)C=C(C)C)C1.
What is the InChIKey of 3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one?
The InChIKey is RSWHXOCADLJSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-5-13-6-7-15-12(9-13)11(14)8-10(2)3/h8,12H,4-7,9H2,1-3H3.
What are the key properties of 3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one?
3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-propylmorpholin-2-yl)but-2-en-1-one is sourced from PubChem (CID 79669383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).