1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one

C12H19NO3 — CID 70411372

IUPAC1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one
SMILESCCCCCC(=O)N1CC(=C(C)CO)C1=O
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-11(15)13-7-10(12(13)16)9(2)8-14/h14H,3-8H2,1-2H3
InChIKeyQCNOCLIRPKFUSA-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.24
Rot. Bonds5

About 1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one

1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one (PubChem CID 70411372) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one.

Molecular Properties

Compound Name1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one
PubChem CID70411372
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one
SMILESCCCCCC(=O)N1CC(=C(C)CO)C1=O
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-11(15)13-7-10(12(13)16)9(2)8-14/h14H,3-8H2,1-2H3
InChIKeyQCNOCLIRPKFUSA-UHFFFAOYSA-N
XLogP1.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pentanoyl-3-propan-2-ylideneazetidin-2-one
CID 57313984
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-decanoylpyrrolidin-2-one
CID 11021000
1-decanoyl-3-methylpyrrolidin-2-one
CID 19035137
1-docosanoylpyrrolidine-2,5-dione
CID 149150583
1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione
CID 72720952
(3E)-1-acetyl-3-(1-hydroxydecylidene)pyrrolidine-2,4-dione
CID 54719386
cyclohexane;heptan-2-one
CID 159731064
(3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one
CID 70411378

Frequently Asked Questions

What is the IUPAC name of 1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one?
The IUPAC name of 1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one (CID 70411372) is 1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one.
What is the SMILES notation for 1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one?
The canonical SMILES for 1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one is CCCCCC(=O)N1CC(=C(C)CO)C1=O.
What is the InChIKey of 1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one?
The InChIKey is QCNOCLIRPKFUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-6-11(15)13-7-10(12(13)16)9(2)8-14/h14H,3-8H2,1-2H3.
What are the key properties of 1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one?
1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one has a molecular weight of 225.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one is sourced from PubChem (CID 70411372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).