3-oct-2-enoyloxolane-2,5-dione

C12H16O4 — CID 170781808

IUPAC3-oct-2-enoyloxolane-2,5-dione
SMILESCCCCCC=CC(=O)C1CC(=O)OC1=O
InChIInChI=1S/C12H16O4/c1-2-3-4-5-6-7-10(13)9-8-11(14)16-12(9)15/h6-7,9H,2-5,8H2,1H3
InChIKeyORGYREBKYZBJST-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.78
Rot. Bonds6

About 3-oct-2-enoyloxolane-2,5-dione

3-oct-2-enoyloxolane-2,5-dione (PubChem CID 170781808) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-oct-2-enoyloxolane-2,5-dione.

Molecular Properties

Compound Name3-oct-2-enoyloxolane-2,5-dione
PubChem CID170781808
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-oct-2-enoyloxolane-2,5-dione
SMILESCCCCCC=CC(=O)C1CC(=O)OC1=O
InChIInChI=1S/C12H16O4/c1-2-3-4-5-6-7-10(13)9-8-11(14)16-12(9)15/h6-7,9H,2-5,8H2,1H3
InChIKeyORGYREBKYZBJST-UHFFFAOYSA-N
XLogP1.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.78
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oct-2-enoyloxolane-2,5-dione?
The IUPAC name of 3-oct-2-enoyloxolane-2,5-dione (CID 170781808) is 3-oct-2-enoyloxolane-2,5-dione.
What is the SMILES notation for 3-oct-2-enoyloxolane-2,5-dione?
The canonical SMILES for 3-oct-2-enoyloxolane-2,5-dione is CCCCCC=CC(=O)C1CC(=O)OC1=O.
What is the InChIKey of 3-oct-2-enoyloxolane-2,5-dione?
The InChIKey is ORGYREBKYZBJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-4-5-6-7-10(13)9-8-11(14)16-12(9)15/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 3-oct-2-enoyloxolane-2,5-dione?
3-oct-2-enoyloxolane-2,5-dione has a molecular weight of 224.26 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oct-2-enoyloxolane-2,5-dione is sourced from PubChem (CID 170781808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).