4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one

C9H12O4 — CID 86124831

IUPAC4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one
SMILESCOC1=C(OC)C(O)C(C)=CC1=O
InChIInChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,7,11H,1-3H3
InChIKeyQCVIXJGYPPAXFZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.38
Rot. Bonds2

About 4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one

4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one (PubChem CID 86124831) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one
PubChem CID86124831
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one
SMILESCOC1=C(OC)C(O)C(C)=CC1=O
InChIInChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,7,11H,1-3H3
InChIKeyQCVIXJGYPPAXFZ-UHFFFAOYSA-N
XLogP0.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.38
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-5-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one (CID 86124831) is 4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one is COC1=C(OC)C(O)C(C)=CC1=O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one?
The InChIKey is QCVIXJGYPPAXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,7,11H,1-3H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one?
4-hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one has a molecular weight of 184.19 g/mol, XLogP of 0.38, 2 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-5-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 86124831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).