4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one

C13H14O4 — CID 14003216

IUPAC4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(c2ccccc2C)C1=O
InChIInChI=1S/C13H14O4/c1-8-6-4-5-7-9(8)13(15)11(14)10(16-2)12(13)17-3/h4-7,15H,1-3H3
InChIKeyMCLJANCWUJDRMR-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.27
Rot. Bonds3

About 4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one (PubChem CID 14003216) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one
PubChem CID14003216
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(c2ccccc2C)C1=O
InChIInChI=1S/C13H14O4/c1-8-6-4-5-7-9(8)13(15)11(14)10(16-2)12(13)17-3/h4-7,15H,1-3H3
InChIKeyMCLJANCWUJDRMR-UHFFFAOYSA-N
XLogP1.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one (CID 14003216) is 4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one is COC1=C(OC)C(O)(c2ccccc2C)C1=O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one?
The InChIKey is MCLJANCWUJDRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-6-4-5-7-9(8)13(15)11(14)10(16-2)12(13)17-3/h4-7,15H,1-3H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one has a molecular weight of 234.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-4-(2-methylphenyl)cyclobut-2-en-1-one is sourced from PubChem (CID 14003216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).