2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione

C13H16O4 — CID 20593064

IUPAC2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C=C(C)C)=C(C)C1=O
InChIInChI=1S/C13H16O4/c1-7(2)6-9-8(3)10(14)12(16-4)13(17-5)11(9)15/h6H,1-5H3
InChIKeyYKIQYGLYDYQATN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.93
Rot. Bonds3

About 2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 20593064) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID20593064
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C=C(C)C)=C(C)C1=O
InChIInChI=1S/C13H16O4/c1-7(2)6-9-8(3)10(14)12(16-4)13(17-5)11(9)15/h6H,1-5H3
InChIKeyYKIQYGLYDYQATN-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione (CID 20593064) is 2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C=C(C)C)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YKIQYGLYDYQATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7(2)6-9-8(3)10(14)12(16-4)13(17-5)11(9)15/h6H,1-5H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 236.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 20593064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).