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

C12H21NO2 — CID 79658149

IUPAC3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CN(C(C)C)CCO1
InChIInChI=1S/C12H21NO2/c1-9(2)7-11(14)12-8-13(10(3)4)5-6-15-12/h7,10,12H,5-6,8H2,1-4H3
InChIKeyAGDATMRRXMKPBJ-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.63
Rot. Bonds3

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

3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one (PubChem CID 79658149) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one
PubChem CID79658149
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CN(C(C)C)CCO1
InChIInChI=1S/C12H21NO2/c1-9(2)7-11(14)12-8-13(10(3)4)5-6-15-12/h7,10,12H,5-6,8H2,1-4H3
InChIKeyAGDATMRRXMKPBJ-UHFFFAOYSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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-propan-2-ylmorpholin-2-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one (CID 79658149) is 3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one is CC(C)=CC(=O)C1CN(C(C)C)CCO1.
What is the InChIKey of 3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one?
The InChIKey is AGDATMRRXMKPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)7-11(14)12-8-13(10(3)4)5-6-15-12/h7,10,12H,5-6,8H2,1-4H3.
What are the key properties of 3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one?
3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-propan-2-ylmorpholin-2-yl)but-2-en-1-one is sourced from PubChem (CID 79658149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).