5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione

C8H8O3 — CID 11789385

IUPAC5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(C)C(O)=CC(=O)C1=O
InChIInChI=1S/C8H8O3/c1-4-5(2)8(11)7(10)3-6(4)9/h3,9H,1-2H3
InChIKeyCLIPUZJCIHXURB-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.92
Rot. Bonds

About 5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione

5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione (PubChem CID 11789385) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione
PubChem CID11789385
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(C)C(O)=CC(=O)C1=O
InChIInChI=1S/C8H8O3/c1-4-5(2)8(11)7(10)3-6(4)9/h3,9H,1-2H3
InChIKeyCLIPUZJCIHXURB-UHFFFAOYSA-N
XLogP0.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione (CID 11789385) is 5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione is CC1=C(C)C(O)=CC(=O)C1=O.
What is the InChIKey of 5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is CLIPUZJCIHXURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-4-5(2)8(11)7(10)3-6(4)9/h3,9H,1-2H3.
What are the key properties of 5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione?
5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 152.15 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,4-dimethylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 11789385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).