3-methyl-1-morpholin-3-ylbut-3-en-2-one

C9H15NO2 — CID 116595710

IUPAC3-methyl-1-morpholin-3-ylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1COCCN1
InChIInChI=1S/C9H15NO2/c1-7(2)9(11)5-8-6-12-4-3-10-8/h8,10H,1,3-6H2,2H3
InChIKeyKVJLRVWJLABJGP-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.51
Rot. Bonds3

About 3-methyl-1-morpholin-3-ylbut-3-en-2-one

3-methyl-1-morpholin-3-ylbut-3-en-2-one (PubChem CID 116595710) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-methyl-1-morpholin-3-ylbut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-morpholin-3-ylbut-3-en-2-one
PubChem CID116595710
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-methyl-1-morpholin-3-ylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1COCCN1
InChIInChI=1S/C9H15NO2/c1-7(2)9(11)5-8-6-12-4-3-10-8/h8,10H,1,3-6H2,2H3
InChIKeyKVJLRVWJLABJGP-UHFFFAOYSA-N
XLogP0.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-1-morpholin-3-ylbut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylprop-2-enyl)-2-morpholin-3-ylacetamide
CID 114617037
2-[(3S)-morpholin-3-yl]acetamide
CID 96824646
2-morpholin-3-ylacetic acid;hydrochloride
CID 13099576
3-(2,3-dimethylhex-2-enyl)morpholine
CID 107889216
2-[(3R)-morpholin-3-yl]-1-phenylethanone
CID 95396636
1-(4-methylcyclohexyl)-2-morpholin-3-ylethanone
CID 116595823
2-morpholin-3-yl-1-phenylethanone
CID 14753828
[(3S)-morpholin-3-yl]methyl ethaneperoxoate
CID 87550151
1-[(3R)-3-methylmorpholin-4-yl]-2-morpholin-3-ylethanone
CID 106774293
1-(3-hydroxyazetidin-1-yl)-2-morpholin-3-ylethanone
CID 107217537
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-morpholin-3-ylacetamide
CID 81349518
1-(2-methoxy-4,5-dimethylphenyl)-2-morpholin-3-ylethanone
CID 116919891

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-morpholin-3-ylbut-3-en-2-one?
The IUPAC name of 3-methyl-1-morpholin-3-ylbut-3-en-2-one (CID 116595710) is 3-methyl-1-morpholin-3-ylbut-3-en-2-one.
What is the SMILES notation for 3-methyl-1-morpholin-3-ylbut-3-en-2-one?
The canonical SMILES for 3-methyl-1-morpholin-3-ylbut-3-en-2-one is C=C(C)C(=O)CC1COCCN1.
What is the InChIKey of 3-methyl-1-morpholin-3-ylbut-3-en-2-one?
The InChIKey is KVJLRVWJLABJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)9(11)5-8-6-12-4-3-10-8/h8,10H,1,3-6H2,2H3.
What are the key properties of 3-methyl-1-morpholin-3-ylbut-3-en-2-one?
3-methyl-1-morpholin-3-ylbut-3-en-2-one has a molecular weight of 169.22 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-morpholin-3-ylbut-3-en-2-one is sourced from PubChem (CID 116595710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).