3-nonanoyloxolane-2,4-dione

C13H20O4 — CID 91582235

IUPAC3-nonanoyloxolane-2,4-dione
SMILESCCCCCCCCC(=O)C1C(=O)COC1=O
InChIInChI=1S/C13H20O4/c1-2-3-4-5-6-7-8-10(14)12-11(15)9-17-13(12)16/h12H,2-9H2,1H3
InChIKeyPZEWDGLDBUHRGN-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.05
Rot. Bonds8

About 3-nonanoyloxolane-2,4-dione

3-nonanoyloxolane-2,4-dione (PubChem CID 91582235) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-nonanoyloxolane-2,4-dione.

Molecular Properties

Compound Name3-nonanoyloxolane-2,4-dione
PubChem CID91582235
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-nonanoyloxolane-2,4-dione
SMILESCCCCCCCCC(=O)C1C(=O)COC1=O
InChIInChI=1S/C13H20O4/c1-2-3-4-5-6-7-8-10(14)12-11(15)9-17-13(12)16/h12H,2-9H2,1H3
InChIKeyPZEWDGLDBUHRGN-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one
CID 21145938
1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione
CID 72720952
1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione
CID 102575878
2-tridecanoylcyclopentan-1-one
CID 59066894
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
3-hexanoyl-6-methylpyran-2,4-dione
CID 71661075
(5S)-5-undecanoyloxolan-2-one
CID 10800956
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione
CID 162905253
N-[(3R)-2-oxooxolan-3-yl]tetradecanamide
CID 98125839
N-[(3S)-2-oxooxolan-3-yl]heptadecanamide
CID 68865340

Frequently Asked Questions

What is the IUPAC name of 3-nonanoyloxolane-2,4-dione?
The IUPAC name of 3-nonanoyloxolane-2,4-dione (CID 91582235) is 3-nonanoyloxolane-2,4-dione.
What is the SMILES notation for 3-nonanoyloxolane-2,4-dione?
The canonical SMILES for 3-nonanoyloxolane-2,4-dione is CCCCCCCCC(=O)C1C(=O)COC1=O.
What is the InChIKey of 3-nonanoyloxolane-2,4-dione?
The InChIKey is PZEWDGLDBUHRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-3-4-5-6-7-8-10(14)12-11(15)9-17-13(12)16/h12H,2-9H2,1H3.
What are the key properties of 3-nonanoyloxolane-2,4-dione?
3-nonanoyloxolane-2,4-dione has a molecular weight of 240.30 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonanoyloxolane-2,4-dione is sourced from PubChem (CID 91582235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).