3-(2,4,6-trimethylphenyl)oxolane-2,5-dione

C13H14O3 — CID 82158604

IUPAC3-(2,4,6-trimethylphenyl)oxolane-2,5-dione
SMILESCc1cc(C)c(C2CC(=O)OC2=O)c(C)c1
InChIInChI=1S/C13H14O3/c1-7-4-8(2)12(9(3)5-7)10-6-11(14)16-13(10)15/h4-5,10H,6H2,1-3H3
InChIKeyNQCNXCHZKBIACI-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.17
Rot. Bonds1

About 3-(2,4,6-trimethylphenyl)oxolane-2,5-dione

3-(2,4,6-trimethylphenyl)oxolane-2,5-dione (PubChem CID 82158604) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)oxolane-2,5-dione
PubChem CID82158604
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-(2,4,6-trimethylphenyl)oxolane-2,5-dione
SMILESCc1cc(C)c(C2CC(=O)OC2=O)c(C)c1
InChIInChI=1S/C13H14O3/c1-7-4-8(2)12(9(3)5-7)10-6-11(14)16-13(10)15/h4-5,10H,6H2,1-3H3
InChIKeyNQCNXCHZKBIACI-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)oxolane-2,5-dione?
The IUPAC name of 3-(2,4,6-trimethylphenyl)oxolane-2,5-dione (CID 82158604) is 3-(2,4,6-trimethylphenyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)oxolane-2,5-dione?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)oxolane-2,5-dione is Cc1cc(C)c(C2CC(=O)OC2=O)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)oxolane-2,5-dione?
The InChIKey is NQCNXCHZKBIACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-7-4-8(2)12(9(3)5-7)10-6-11(14)16-13(10)15/h4-5,10H,6H2,1-3H3.
What are the key properties of 3-(2,4,6-trimethylphenyl)oxolane-2,5-dione?
3-(2,4,6-trimethylphenyl)oxolane-2,5-dione has a molecular weight of 218.25 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)oxolane-2,5-dione is sourced from PubChem (CID 82158604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).