3-[(E)-non-2-enyl]oxolane-2,5-dione

C13H20O3 — CID 6187355

IUPAC3-[(E)-non-2-enyl]oxolane-2,5-dione
SMILESCCCCCC/C=C/CC1CC(=O)OC1=O
InChIInChI=1S/C13H20O3/c1-2-3-4-5-6-7-8-9-11-10-12(14)16-13(11)15/h7-8,11H,2-6,9-10H2,1H3/b8-7+
InChIKeyCIMXGTDNUHWJCZ-BQYQJAHWSA-N
MW224.30 g/mol
LogP2.99
Rot. Bonds7

About 3-[(E)-non-2-enyl]oxolane-2,5-dione

3-[(E)-non-2-enyl]oxolane-2,5-dione (PubChem CID 6187355) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[(E)-non-2-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-non-2-enyl]oxolane-2,5-dione
PubChem CID6187355
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-[(E)-non-2-enyl]oxolane-2,5-dione
SMILESCCCCCC/C=C/CC1CC(=O)OC1=O
InChIInChI=1S/C13H20O3/c1-2-3-4-5-6-7-8-9-11-10-12(14)16-13(11)15/h7-8,11H,2-6,9-10H2,1H3/b8-7+
InChIKeyCIMXGTDNUHWJCZ-BQYQJAHWSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.99
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-[(E)-non-2-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-non-2-enyl]oxolane-2,5-dione (CID 6187355) is 3-[(E)-non-2-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-non-2-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-non-2-enyl]oxolane-2,5-dione is CCCCCC/C=C/CC1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-non-2-enyl]oxolane-2,5-dione?
The InChIKey is CIMXGTDNUHWJCZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-4-5-6-7-8-9-11-10-12(14)16-13(11)15/h7-8,11H,2-6,9-10H2,1H3/b8-7+.
What are the key properties of 3-[(E)-non-2-enyl]oxolane-2,5-dione?
3-[(E)-non-2-enyl]oxolane-2,5-dione has a molecular weight of 224.30 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-non-2-enyl]oxolane-2,5-dione is sourced from PubChem (CID 6187355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).