3-hexanoyloxolane-2,4-dione

C10H14O4 — CID 581529

IUPAC3-hexanoyloxolane-2,4-dione
SMILESCCCCCC(=O)C1C(=O)COC1=O
InChIInChI=1S/C10H14O4/c1-2-3-4-5-7(11)9-8(12)6-14-10(9)13/h9H,2-6H2,1H3
InChIKeyWNYATFQOFKPMKL-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.88
Rot. Bonds5

About 3-hexanoyloxolane-2,4-dione

3-hexanoyloxolane-2,4-dione (PubChem CID 581529) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-hexanoyloxolane-2,4-dione.

Molecular Properties

Compound Name3-hexanoyloxolane-2,4-dione
PubChem CID581529
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-hexanoyloxolane-2,4-dione
SMILESCCCCCC(=O)C1C(=O)COC1=O
InChIInChI=1S/C10H14O4/c1-2-3-4-5-7(11)9-8(12)6-14-10(9)13/h9H,2-6H2,1H3
InChIKeyWNYATFQOFKPMKL-UHFFFAOYSA-N
XLogP0.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.88
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

Ethyl 2-acetyloctanoate
CID 121790
Ethyl 2-oxo-2-(2-oxocyclohexyl)acetate
CID 219637
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Ethyl 6-methyl-2,4-dioxoheptanoate
CID 3006751
Ethyl 2-oxo-2-(2-oxocyclopentyl)acetate
CID 252487
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
Ethyl 2-acetylnonanoate
CID 98975
Ethyl 2-acetyldecanoate
CID 91163
Ethyl 4-cyclopentyl-2,4-dioxobutanoate
CID 59817645
alpha-Methylene-gamma-butyrolactone 3
CID 91827357
methyl (2S)-2-butyl-4,5-dioxooxolane-3-carboxylate
CID 44390886
methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903

Frequently Asked Questions

What is the IUPAC name of 3-hexanoyloxolane-2,4-dione?
The IUPAC name of 3-hexanoyloxolane-2,4-dione (CID 581529) is 3-hexanoyloxolane-2,4-dione.
What is the SMILES notation for 3-hexanoyloxolane-2,4-dione?
The canonical SMILES for 3-hexanoyloxolane-2,4-dione is CCCCCC(=O)C1C(=O)COC1=O.
What is the InChIKey of 3-hexanoyloxolane-2,4-dione?
The InChIKey is WNYATFQOFKPMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-4-5-7(11)9-8(12)6-14-10(9)13/h9H,2-6H2,1H3.
What are the key properties of 3-hexanoyloxolane-2,4-dione?
3-hexanoyloxolane-2,4-dione has a molecular weight of 198.22 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexanoyloxolane-2,4-dione is sourced from PubChem (CID 581529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).