3-(2,2-diethyldodecyl)oxolane-2,5-dione

C20H36O3 — CID 90097470

IUPAC3-(2,2-diethyldodecyl)oxolane-2,5-dione
SMILESCCCCCCCCCCC(CC)(CC)CC1CC(=O)OC1=O
InChIInChI=1S/C20H36O3/c1-4-7-8-9-10-11-12-13-14-20(5-2,6-3)16-17-15-18(21)23-19(17)22/h17H,4-16H2,1-3H3
InChIKeyQOUUPAWXGBEWSS-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.80
Rot. Bonds13

About 3-(2,2-diethyldodecyl)oxolane-2,5-dione

3-(2,2-diethyldodecyl)oxolane-2,5-dione (PubChem CID 90097470) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-(2,2-diethyldodecyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(2,2-diethyldodecyl)oxolane-2,5-dione
PubChem CID90097470
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name3-(2,2-diethyldodecyl)oxolane-2,5-dione
SMILESCCCCCCCCCCC(CC)(CC)CC1CC(=O)OC1=O
InChIInChI=1S/C20H36O3/c1-4-7-8-9-10-11-12-13-14-20(5-2,6-3)16-17-15-18(21)23-19(17)22/h17H,4-16H2,1-3H3
InChIKeyQOUUPAWXGBEWSS-UHFFFAOYSA-N
XLogP5.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.80
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-(2,2-diethyldodecyl)oxolane-2,5-dione?
The IUPAC name of 3-(2,2-diethyldodecyl)oxolane-2,5-dione (CID 90097470) is 3-(2,2-diethyldodecyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(2,2-diethyldodecyl)oxolane-2,5-dione?
The canonical SMILES for 3-(2,2-diethyldodecyl)oxolane-2,5-dione is CCCCCCCCCCC(CC)(CC)CC1CC(=O)OC1=O.
What is the InChIKey of 3-(2,2-diethyldodecyl)oxolane-2,5-dione?
The InChIKey is QOUUPAWXGBEWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-4-7-8-9-10-11-12-13-14-20(5-2,6-3)16-17-15-18(21)23-19(17)22/h17H,4-16H2,1-3H3.
What are the key properties of 3-(2,2-diethyldodecyl)oxolane-2,5-dione?
3-(2,2-diethyldodecyl)oxolane-2,5-dione has a molecular weight of 324.51 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethyldodecyl)oxolane-2,5-dione is sourced from PubChem (CID 90097470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).