9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid

C20H20O4 — CID 12825847

IUPAC9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid
SMILESCC(C)c1cc(C(C)C)c2oc3ccc(C(=O)O)cc3c(=O)c2c1
InChIInChI=1S/C20H20O4/c1-10(2)13-8-14(11(3)4)19-16(9-13)18(21)15-7-12(20(22)23)5-6-17(15)24-19/h5-11H,1-4H3,(H,22,23)
InChIKeyBZFSTHGYBBFYIX-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.89
Rot. Bonds3

About 9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid

9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid (PubChem CID 12825847) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid.

Molecular Properties

Compound Name9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid
PubChem CID12825847
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid
SMILESCC(C)c1cc(C(C)C)c2oc3ccc(C(=O)O)cc3c(=O)c2c1
InChIInChI=1S/C20H20O4/c1-10(2)13-8-14(11(3)4)19-16(9-13)18(21)15-7-12(20(22)23)5-6-17(15)24-19/h5-11H,1-4H3,(H,22,23)
InChIKeyBZFSTHGYBBFYIX-UHFFFAOYSA-N
XLogP4.89
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid?
The IUPAC name of 9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid (CID 12825847) is 9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid.
What is the SMILES notation for 9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid?
The canonical SMILES for 9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid is CC(C)c1cc(C(C)C)c2oc3ccc(C(=O)O)cc3c(=O)c2c1.
What is the InChIKey of 9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid?
The InChIKey is BZFSTHGYBBFYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-10(2)13-8-14(11(3)4)19-16(9-13)18(21)15-7-12(20(22)23)5-6-17(15)24-19/h5-11H,1-4H3,(H,22,23).
What are the key properties of 9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid?
9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid is sourced from PubChem (CID 12825847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).