2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione

C13H16O3 — CID 67857463

IUPAC2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C2CCCO2)=C(C)C1=O
InChIInChI=1S/C13H16O3/c1-7-8(2)13(15)11(9(3)12(7)14)10-5-4-6-16-10/h10H,4-6H2,1-3H3
InChIKeyDYVJFZTXWBAXPA-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.97
Rot. Bonds1

About 2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 67857463) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID67857463
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C2CCCO2)=C(C)C1=O
InChIInChI=1S/C13H16O3/c1-7-8(2)13(15)11(9(3)12(7)14)10-5-4-6-16-10/h10H,4-6H2,1-3H3
InChIKeyDYVJFZTXWBAXPA-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 67857463) is 2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C2CCCO2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DYVJFZTXWBAXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-7-8(2)13(15)11(9(3)12(7)14)10-5-4-6-16-10/h10H,4-6H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 220.27 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(oxolan-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67857463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).