2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one

C16H25NO3 — CID 24976737

IUPAC2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one
SMILESCCCC(=O)C1=C(N2CCOCC2)CC(CCC)C1=O
InChIInChI=1S/C16H25NO3/c1-3-5-12-11-13(17-7-9-20-10-8-17)15(16(12)19)14(18)6-4-2/h12H,3-11H2,1-2H3
InChIKeyRGOIHNHTIOHLES-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.33
Rot. Bonds6

About 2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one

2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one (PubChem CID 24976737) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one
PubChem CID24976737
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one
SMILESCCCC(=O)C1=C(N2CCOCC2)CC(CCC)C1=O
InChIInChI=1S/C16H25NO3/c1-3-5-12-11-13(17-7-9-20-10-8-17)15(16(12)19)14(18)6-4-2/h12H,3-11H2,1-2H3
InChIKeyRGOIHNHTIOHLES-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-Indanone, 4,5,6,7-tetrahydro-3-methyl-4-(morpholinomethyl)-, hydrochloride
CID 3021250
Cambridge id 5968528
CID 877653
2-acetyl-1-(N-morpholinyl)cyclohexene
CID 12366496
3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 3021235
3-Methyl-4-(morpholin-4-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one
CID 3021251
2-Acetyl-5,5-dimethyl-3-(4-morpholinyl)-2-cyclohexen-1-one
CID 5345874
2-Butanoyl-5-[tert-butyl(dimethyl)silyl]-3-morpholin-4-ylcyclopent-2-en-1-one
CID 11057271
2-[4-[Tert-butyl(dimethyl)silyl]oxybutanoyl]-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one
CID 11729262
2-Ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
CID 71130731
7,8-Dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
CID 89299643
3-Ethyl-2-methyl-1-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroinden-4-one
CID 118081045
2,3-dimethyl-7-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione
CID 176396618

Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one?
The IUPAC name of 2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one (CID 24976737) is 2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one.
What is the SMILES notation for 2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one?
The canonical SMILES for 2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one is CCCC(=O)C1=C(N2CCOCC2)CC(CCC)C1=O.
What is the InChIKey of 2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one?
The InChIKey is RGOIHNHTIOHLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-5-12-11-13(17-7-9-20-10-8-17)15(16(12)19)14(18)6-4-2/h12H,3-11H2,1-2H3.
What are the key properties of 2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one?
2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one has a molecular weight of 279.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one is sourced from PubChem (CID 24976737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).