3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione

C7H6O4 — CID 57048314

IUPAC3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione
SMILESCC1=CC(=O)C(O)C(=O)C1=O
InChIInChI=1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,6,10H,1H3
InChIKeyIIOKGJPAUVYWDX-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.99
Rot. Bonds

About 3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione

3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione (PubChem CID 57048314) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione.

Molecular Properties

Compound Name3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione
PubChem CID57048314
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione
SMILESCC1=CC(=O)C(O)C(=O)C1=O
InChIInChI=1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,6,10H,1H3
InChIKeyIIOKGJPAUVYWDX-UHFFFAOYSA-N
XLogP-0.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione?
The IUPAC name of 3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione (CID 57048314) is 3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione.
What is the SMILES notation for 3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione?
The canonical SMILES for 3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione is CC1=CC(=O)C(O)C(=O)C1=O.
What is the InChIKey of 3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione?
The InChIKey is IIOKGJPAUVYWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,6,10H,1H3.
What are the key properties of 3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione?
3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione has a molecular weight of 154.12 g/mol, XLogP of -0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methylcyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 57048314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).