1-pentanoyl-3-propan-2-ylideneazetidin-2-one

C11H17NO2 — CID 57313984

IUPAC1-pentanoyl-3-propan-2-ylideneazetidin-2-one
SMILESCCCCC(=O)N1CC(=C(C)C)C1=O
InChIInChI=1S/C11H17NO2/c1-4-5-6-10(13)12-7-9(8(2)3)11(12)14/h4-7H2,1-3H3
InChIKeyGBWWXWCIOVWLED-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.88
Rot. Bonds3

About 1-pentanoyl-3-propan-2-ylideneazetidin-2-one

1-pentanoyl-3-propan-2-ylideneazetidin-2-one (PubChem CID 57313984) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-pentanoyl-3-propan-2-ylideneazetidin-2-one.

Molecular Properties

Compound Name1-pentanoyl-3-propan-2-ylideneazetidin-2-one
PubChem CID57313984
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-pentanoyl-3-propan-2-ylideneazetidin-2-one
SMILESCCCCC(=O)N1CC(=C(C)C)C1=O
InChIInChI=1S/C11H17NO2/c1-4-5-6-10(13)12-7-9(8(2)3)11(12)14/h4-7H2,1-3H3
InChIKeyGBWWXWCIOVWLED-UHFFFAOYSA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one
CID 70411372
1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one
CID 57050487
3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one
CID 54405176
[(2Z)-2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl] butanoate
CID 70411149
2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate
CID 70411150
1-ethyl-3-heptanoylimidazolidin-2-one
CID 139816789
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
4-pentanoyl-1,3,4-oxathiazolidin-5-one
CID 170058795
1-decanoylpyrrolidin-2-one
CID 11021000
1-decanoyl-3-methylpyrrolidin-2-one
CID 19035137
(3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione
CID 118459164
hexan-2-one;molecular nitrogen
CID 174442577

Frequently Asked Questions

What is the IUPAC name of 1-pentanoyl-3-propan-2-ylideneazetidin-2-one?
The IUPAC name of 1-pentanoyl-3-propan-2-ylideneazetidin-2-one (CID 57313984) is 1-pentanoyl-3-propan-2-ylideneazetidin-2-one.
What is the SMILES notation for 1-pentanoyl-3-propan-2-ylideneazetidin-2-one?
The canonical SMILES for 1-pentanoyl-3-propan-2-ylideneazetidin-2-one is CCCCC(=O)N1CC(=C(C)C)C1=O.
What is the InChIKey of 1-pentanoyl-3-propan-2-ylideneazetidin-2-one?
The InChIKey is GBWWXWCIOVWLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-5-6-10(13)12-7-9(8(2)3)11(12)14/h4-7H2,1-3H3.
What are the key properties of 1-pentanoyl-3-propan-2-ylideneazetidin-2-one?
1-pentanoyl-3-propan-2-ylideneazetidin-2-one has a molecular weight of 195.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentanoyl-3-propan-2-ylideneazetidin-2-one is sourced from PubChem (CID 57313984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).