3-[(E)-octadec-1-enyl]oxolane-2,5-dione

C22H38O3 — CID 5354626

IUPAC3-[(E)-octadec-1-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h17-18,20H,2-16,19H2,1H3/b18-17+
InChIKeyKAYAKFYASWYOEB-ISLYRVAYSA-N
MW350.54 g/mol
LogP6.50
Rot. Bonds16

About 3-[(E)-octadec-1-enyl]oxolane-2,5-dione

3-[(E)-octadec-1-enyl]oxolane-2,5-dione (PubChem CID 5354626) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 3-[(E)-octadec-1-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-octadec-1-enyl]oxolane-2,5-dione
PubChem CID5354626
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name3-[(E)-octadec-1-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h17-18,20H,2-16,19H2,1H3/b18-17+
InChIKeyKAYAKFYASWYOEB-ISLYRVAYSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.50
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)-octadec-1-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-octadec-1-enyl]oxolane-2,5-dione (CID 5354626) is 3-[(E)-octadec-1-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-octadec-1-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-octadec-1-enyl]oxolane-2,5-dione is CCCCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-octadec-1-enyl]oxolane-2,5-dione?
The InChIKey is KAYAKFYASWYOEB-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h17-18,20H,2-16,19H2,1H3/b18-17+.
What are the key properties of 3-[(E)-octadec-1-enyl]oxolane-2,5-dione?
3-[(E)-octadec-1-enyl]oxolane-2,5-dione has a molecular weight of 350.54 g/mol, XLogP of 6.50, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-octadec-1-enyl]oxolane-2,5-dione is sourced from PubChem (CID 5354626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).