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

C10H17NO2 — CID 79189830

IUPAC3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CN(C)CCO1
InChIInChI=1S/C10H17NO2/c1-8(2)6-9(12)10-7-11(3)4-5-13-10/h6,10H,4-5,7H2,1-3H3
InChIKeyFILUATCVVQIXKE-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.85
Rot. Bonds2

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

3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one (PubChem CID 79189830) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one
PubChem CID79189830
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CN(C)CCO1
InChIInChI=1S/C10H17NO2/c1-8(2)6-9(12)10-7-11(3)4-5-13-10/h6,10H,4-5,7H2,1-3H3
InChIKeyFILUATCVVQIXKE-UHFFFAOYSA-N
XLogP0.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.85
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-methylmorpholin-2-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one (CID 79189830) is 3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one is CC(C)=CC(=O)C1CN(C)CCO1.
What is the InChIKey of 3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one?
The InChIKey is FILUATCVVQIXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(2)6-9(12)10-7-11(3)4-5-13-10/h6,10H,4-5,7H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one?
3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylmorpholin-2-yl)but-2-en-1-one is sourced from PubChem (CID 79189830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).