4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione

C9H10O3 — CID 597139

IUPAC4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(C)C(O)=C(C)C(=O)C1=O
InChIInChI=1S/C9H10O3/c1-4-5(2)8(11)9(12)6(3)7(4)10/h10H,1-3H3
InChIKeyWNWMTNXEYZAXOB-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.31
Rot. Bonds

About 4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione

4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione (PubChem CID 597139) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione
PubChem CID597139
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(C)C(O)=C(C)C(=O)C1=O
InChIInChI=1S/C9H10O3/c1-4-5(2)8(11)9(12)6(3)7(4)10/h10H,1-3H3
InChIKeyWNWMTNXEYZAXOB-UHFFFAOYSA-N
XLogP1.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.31
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-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione (CID 597139) is 4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione is CC1=C(C)C(O)=C(C)C(=O)C1=O.
What is the InChIKey of 4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is WNWMTNXEYZAXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-4-5(2)8(11)9(12)6(3)7(4)10/h10H,1-3H3.
What are the key properties of 4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione?
4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 166.18 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 597139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).