3-(18,18-dichlorooctadecyl)oxolane-2,5-dione

C22H38Cl2O3 — CID 54177324

IUPAC3-(18,18-dichlorooctadecyl)oxolane-2,5-dione
SMILESO=C1CC(CCCCCCCCCCCCCCCCCC(Cl)Cl)C(=O)O1
InChIInChI=1S/C22H38Cl2O3/c23-20(24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-18-21(25)27-22(19)26/h19-20H,1-18H2
InChIKeyOZHUIFSQQIDTNU-UHFFFAOYSA-N
MW421.45 g/mol
LogP7.51
Rot. Bonds18

About 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione

3-(18,18-dichlorooctadecyl)oxolane-2,5-dione (PubChem CID 54177324) has the molecular formula C22H38Cl2O3 and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(18,18-dichlorooctadecyl)oxolane-2,5-dione
PubChem CID54177324
Molecular FormulaC22H38Cl2O3
Molecular Weight421.45 g/mol
Exact Mass420.22
IUPAC Name3-(18,18-dichlorooctadecyl)oxolane-2,5-dione
SMILESO=C1CC(CCCCCCCCCCCCCCCCCC(Cl)Cl)C(=O)O1
InChIInChI=1S/C22H38Cl2O3/c23-20(24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-18-21(25)27-22(19)26/h19-20H,1-18H2
InChIKeyOZHUIFSQQIDTNU-UHFFFAOYSA-N
XLogP7.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione?
The IUPAC name of 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione (CID 54177324) is 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione?
The canonical SMILES for 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione is O=C1CC(CCCCCCCCCCCCCCCCCC(Cl)Cl)C(=O)O1.
What is the InChIKey of 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione?
The InChIKey is OZHUIFSQQIDTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38Cl2O3/c23-20(24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-18-21(25)27-22(19)26/h19-20H,1-18H2.
What are the key properties of 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione?
3-(18,18-dichlorooctadecyl)oxolane-2,5-dione has a molecular weight of 421.45 g/mol, XLogP of 7.51, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(18,18-dichlorooctadecyl)oxolane-2,5-dione is sourced from PubChem (CID 54177324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).