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

C8H8O3 — CID 3014147

IUPAC4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=CC(=O)C(=O)C(C)=C1O
InChIInChI=1S/C8H8O3/c1-4-3-6(9)8(11)5(2)7(4)10/h3,10H,1-2H3
InChIKeyUDGBDJXSFNXKDO-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.92
Rot. Bonds

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

4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione (PubChem CID 3014147) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione
PubChem CID3014147
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=CC(=O)C(=O)C(C)=C1O
InChIInChI=1S/C8H8O3/c1-4-3-6(9)8(11)5(2)7(4)10/h3,10H,1-2H3
InChIKeyUDGBDJXSFNXKDO-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 4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione (CID 3014147) is 4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione is CC1=CC(=O)C(=O)C(C)=C1O.
What is the InChIKey of 4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is UDGBDJXSFNXKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-4-3-6(9)8(11)5(2)7(4)10/h3,10H,1-2H3.
What are the key properties of 4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione?
4-hydroxy-3,5-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 4-hydroxy-3,5-dimethylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 3014147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).