2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione

C20H20O4 — CID 3054439

IUPAC2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione
SMILESCc1cc(C(C)(C)C)cc(C2(O)C(=O)c3ccccc3C2=O)c1O
InChIInChI=1S/C20H20O4/c1-11-9-12(19(2,3)4)10-15(16(11)21)20(24)17(22)13-7-5-6-8-14(13)18(20)23/h5-10,21,24H,1-4H3
InChIKeyRSPNDYJXZIFHOE-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.26
Rot. Bonds1

About 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione

2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione (PubChem CID 3054439) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione.

Molecular Properties

Compound Name2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione
PubChem CID3054439
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione
SMILESCc1cc(C(C)(C)C)cc(C2(O)C(=O)c3ccccc3C2=O)c1O
InChIInChI=1S/C20H20O4/c1-11-9-12(19(2,3)4)10-15(16(11)21)20(24)17(22)13-7-5-6-8-14(13)18(20)23/h5-10,21,24H,1-4H3
InChIKeyRSPNDYJXZIFHOE-UHFFFAOYSA-N
XLogP3.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione?
The IUPAC name of 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione (CID 3054439) is 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione.
What is the SMILES notation for 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione?
The canonical SMILES for 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione is Cc1cc(C(C)(C)C)cc(C2(O)C(=O)c3ccccc3C2=O)c1O.
What is the InChIKey of 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione?
The InChIKey is RSPNDYJXZIFHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-11-9-12(19(2,3)4)10-15(16(11)21)20(24)17(22)13-7-5-6-8-14(13)18(20)23/h5-10,21,24H,1-4H3.
What are the key properties of 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione?
2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione has a molecular weight of 324.38 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione is sourced from PubChem (CID 3054439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).