2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C14H14O5 — CID 156581407

IUPAC2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C2(C)OC=C(C)C2=O)=C(C)C1=O
InChIInChI=1S/C14H14O5/c1-7-6-19-14(3,13(7)17)11-8(2)12(16)10(18-4)5-9(11)15/h5-6H,1-4H3
InChIKeyQTXFUTOATGTAAH-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.25
Rot. Bonds2

About 2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 156581407) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID156581407
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C2(C)OC=C(C)C2=O)=C(C)C1=O
InChIInChI=1S/C14H14O5/c1-7-6-19-14(3,13(7)17)11-8(2)12(16)10(18-4)5-9(11)15/h5-6H,1-4H3
InChIKeyQTXFUTOATGTAAH-UHFFFAOYSA-N
XLogP1.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 156581407) is 2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(C2(C)OC=C(C)C2=O)=C(C)C1=O.
What is the InChIKey of 2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QTXFUTOATGTAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-7-6-19-14(3,13(7)17)11-8(2)12(16)10(18-4)5-9(11)15/h5-6H,1-4H3.
What are the key properties of 2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 262.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3-oxofuran-2-yl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 156581407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).