3-oct-2-enyloxolane-2,5-dione

C12H18O3 — CID 534543

IUPAC3-oct-2-enyloxolane-2,5-dione
SMILESCCCCCC=CCC1CC(=O)OC1=O
InChIInChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3
InChIKeyWSGFXVFLWVXTCJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.60
Rot. Bonds6

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

3-oct-2-enyloxolane-2,5-dione (PubChem CID 534543) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-oct-2-enyloxolane-2,5-dione.

Molecular Properties

Compound Name3-oct-2-enyloxolane-2,5-dione
PubChem CID534543
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-oct-2-enyloxolane-2,5-dione
SMILESCCCCCC=CCC1CC(=O)OC1=O
InChIInChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3
InChIKeyWSGFXVFLWVXTCJ-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oct-2-enyloxolane-2,5-dione?
The IUPAC name of 3-oct-2-enyloxolane-2,5-dione (CID 534543) is 3-oct-2-enyloxolane-2,5-dione.
What is the SMILES notation for 3-oct-2-enyloxolane-2,5-dione?
The canonical SMILES for 3-oct-2-enyloxolane-2,5-dione is CCCCCC=CCC1CC(=O)OC1=O.
What is the InChIKey of 3-oct-2-enyloxolane-2,5-dione?
The InChIKey is WSGFXVFLWVXTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 3-oct-2-enyloxolane-2,5-dione?
3-oct-2-enyloxolane-2,5-dione has a molecular weight of 210.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oct-2-enyloxolane-2,5-dione is sourced from PubChem (CID 534543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).