3-[(E)-docos-10-enyl]oxolane-2,5-dione

C26H46O3 — CID 6436718

IUPAC3-[(E)-docos-10-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCC/C=C/CCCCCCCCCC1CC(=O)OC1=O
InChIInChI=1S/C26H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(27)29-26(24)28/h12-13,24H,2-11,14-23H2,1H3/b13-12+
InChIKeyPYGZRGQVVVNPHG-OUKQBFOZSA-N
MW406.65 g/mol
LogP8.06
Rot. Bonds20

About 3-[(E)-docos-10-enyl]oxolane-2,5-dione

3-[(E)-docos-10-enyl]oxolane-2,5-dione (PubChem CID 6436718) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is 3-[(E)-docos-10-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-docos-10-enyl]oxolane-2,5-dione
PubChem CID6436718
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name3-[(E)-docos-10-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCC/C=C/CCCCCCCCCC1CC(=O)OC1=O
InChIInChI=1S/C26H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(27)29-26(24)28/h12-13,24H,2-11,14-23H2,1H3/b13-12+
InChIKeyPYGZRGQVVVNPHG-OUKQBFOZSA-N
XLogP8.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 58.06
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)-docos-10-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-docos-10-enyl]oxolane-2,5-dione (CID 6436718) is 3-[(E)-docos-10-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-docos-10-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-docos-10-enyl]oxolane-2,5-dione is CCCCCCCCCCC/C=C/CCCCCCCCCC1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-docos-10-enyl]oxolane-2,5-dione?
The InChIKey is PYGZRGQVVVNPHG-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(27)29-26(24)28/h12-13,24H,2-11,14-23H2,1H3/b13-12+.
What are the key properties of 3-[(E)-docos-10-enyl]oxolane-2,5-dione?
3-[(E)-docos-10-enyl]oxolane-2,5-dione has a molecular weight of 406.65 g/mol, XLogP of 8.06, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-docos-10-enyl]oxolane-2,5-dione is sourced from PubChem (CID 6436718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).