2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione

C17H16O5 — CID 740422

IUPAC2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione
SMILESCC1(C)CC(=O)C(C2(O)C(=O)c3ccccc3C2=O)C(=O)C1
InChIInChI=1S/C17H16O5/c1-16(2)7-11(18)13(12(19)8-16)17(22)14(20)9-5-3-4-6-10(9)15(17)21/h3-6,13,22H,7-8H2,1-2H3
InChIKeyXAXPKPCIXYIRIU-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.37
Rot. Bonds1

About 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione

2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione (PubChem CID 740422) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione.

Molecular Properties

Compound Name2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione
PubChem CID740422
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione
SMILESCC1(C)CC(=O)C(C2(O)C(=O)c3ccccc3C2=O)C(=O)C1
InChIInChI=1S/C17H16O5/c1-16(2)7-11(18)13(12(19)8-16)17(22)14(20)9-5-3-4-6-10(9)15(17)21/h3-6,13,22H,7-8H2,1-2H3
InChIKeyXAXPKPCIXYIRIU-UHFFFAOYSA-N
XLogP1.37
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione?
The IUPAC name of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione (CID 740422) is 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione.
What is the SMILES notation for 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione?
The canonical SMILES for 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione is CC1(C)CC(=O)C(C2(O)C(=O)c3ccccc3C2=O)C(=O)C1.
What is the InChIKey of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione?
The InChIKey is XAXPKPCIXYIRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-16(2)7-11(18)13(12(19)8-16)17(22)14(20)9-5-3-4-6-10(9)15(17)21/h3-6,13,22H,7-8H2,1-2H3.
What are the key properties of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione?
2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione has a molecular weight of 300.31 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxyindene-1,3-dione is sourced from PubChem (CID 740422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).