2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione

C13H16O3 — CID 177425580

IUPAC2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C)=C(C2CCOCC2)C1=O
InChIInChI=1S/C13H16O3/c1-8-7-11(14)9(2)12(13(8)15)10-3-5-16-6-4-10/h7,10H,3-6H2,1-2H3
InChIKeyKYPOHYYSUIPOQD-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.83
Rot. Bonds1

About 2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione

2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 177425580) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID177425580
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C)=C(C2CCOCC2)C1=O
InChIInChI=1S/C13H16O3/c1-8-7-11(14)9(2)12(13(8)15)10-3-5-16-6-4-10/h7,10H,3-6H2,1-2H3
InChIKeyKYPOHYYSUIPOQD-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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 2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione (CID 177425580) is 2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C)=C(C2CCOCC2)C1=O.
What is the InChIKey of 2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KYPOHYYSUIPOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-7-11(14)9(2)12(13(8)15)10-3-5-16-6-4-10/h7,10H,3-6H2,1-2H3.
What are the key properties of 2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione?
2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 220.27 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 177425580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).