1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one

C11H17NO2 — CID 144636953

IUPAC1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one
SMILESC=CC(=C)C(=O)N1CCOCC1(C)C
InChIInChI=1S/C11H17NO2/c1-5-9(2)10(13)12-6-7-14-8-11(12,3)4/h5H,1-2,6-8H2,3-4H3
InChIKeyDBRPFRGURGRHOM-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.37
Rot. Bonds2

About 1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one

1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one (PubChem CID 144636953) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one.

Molecular Properties

Compound Name1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one
PubChem CID144636953
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one
SMILESC=CC(=C)C(=O)N1CCOCC1(C)C
InChIInChI=1S/C11H17NO2/c1-5-9(2)10(13)12-6-7-14-8-11(12,3)4/h5H,1-2,6-8H2,3-4H3
InChIKeyDBRPFRGURGRHOM-UHFFFAOYSA-N
XLogP1.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one?
The IUPAC name of 1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one (CID 144636953) is 1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one.
What is the SMILES notation for 1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one?
The canonical SMILES for 1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one is C=CC(=C)C(=O)N1CCOCC1(C)C.
What is the InChIKey of 1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one?
The InChIKey is DBRPFRGURGRHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-9(2)10(13)12-6-7-14-8-11(12,3)4/h5H,1-2,6-8H2,3-4H3.
What are the key properties of 1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one?
1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one has a molecular weight of 195.26 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylmorpholin-4-yl)-2-methylidenebut-3-en-1-one is sourced from PubChem (CID 144636953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).