3,4-di(undecyl)oxolane-2,5-dione

C26H48O3 — CID 91063958

IUPAC3,4-di(undecyl)oxolane-2,5-dione
SMILESCCCCCCCCCCCC1C(=O)OC(=O)C1CCCCCCCCCCC
InChIInChI=1S/C26H48O3/c1-3-5-7-9-11-13-15-17-19-21-23-24(26(28)29-25(23)27)22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyAYTTWCGIUJRRMN-UHFFFAOYSA-N
MW408.67 g/mol
LogP8.14
Rot. Bonds20

About 3,4-di(undecyl)oxolane-2,5-dione

3,4-di(undecyl)oxolane-2,5-dione (PubChem CID 91063958) has the molecular formula C26H48O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is 3,4-di(undecyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3,4-di(undecyl)oxolane-2,5-dione
PubChem CID91063958
Molecular FormulaC26H48O3
Molecular Weight408.67 g/mol
Exact Mass408.36
IUPAC Name3,4-di(undecyl)oxolane-2,5-dione
SMILESCCCCCCCCCCCC1C(=O)OC(=O)C1CCCCCCCCCCC
InChIInChI=1S/C26H48O3/c1-3-5-7-9-11-13-15-17-19-21-23-24(26(28)29-25(23)27)22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyAYTTWCGIUJRRMN-UHFFFAOYSA-N
XLogP8.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 58.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-di(undecyl)oxolane-2,5-dione?
The IUPAC name of 3,4-di(undecyl)oxolane-2,5-dione (CID 91063958) is 3,4-di(undecyl)oxolane-2,5-dione.
What is the SMILES notation for 3,4-di(undecyl)oxolane-2,5-dione?
The canonical SMILES for 3,4-di(undecyl)oxolane-2,5-dione is CCCCCCCCCCCC1C(=O)OC(=O)C1CCCCCCCCCCC.
What is the InChIKey of 3,4-di(undecyl)oxolane-2,5-dione?
The InChIKey is AYTTWCGIUJRRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O3/c1-3-5-7-9-11-13-15-17-19-21-23-24(26(28)29-25(23)27)22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3.
What are the key properties of 3,4-di(undecyl)oxolane-2,5-dione?
3,4-di(undecyl)oxolane-2,5-dione has a molecular weight of 408.67 g/mol, XLogP of 8.14, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(undecyl)oxolane-2,5-dione is sourced from PubChem (CID 91063958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).