(4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate

C13H12O5 — CID 139638136

IUPAC(4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C13H12O5/c1-6(2)13(17)18-12-10(15)7-4-3-5-8(14)9(7)11(12)16/h3-6,12,14H,1-2H3
InChIKeyJAMDRIBHIDNANB-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.34
Rot. Bonds2

About (4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate

(4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate (PubChem CID 139638136) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
PubChem CID139638136
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C13H12O5/c1-6(2)13(17)18-12-10(15)7-4-3-5-8(14)9(7)11(12)16/h3-6,12,14H,1-2H3
InChIKeyJAMDRIBHIDNANB-UHFFFAOYSA-N
XLogP1.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.34
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 (4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate?
The IUPAC name of (4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate (CID 139638136) is (4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate.
What is the SMILES notation for (4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate?
The canonical SMILES for (4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate is CC(C)C(=O)OC1C(=O)c2cccc(O)c2C1=O.
What is the InChIKey of (4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate?
The InChIKey is JAMDRIBHIDNANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-6(2)13(17)18-12-10(15)7-4-3-5-8(14)9(7)11(12)16/h3-6,12,14H,1-2H3.
What are the key properties of (4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate?
(4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate has a molecular weight of 248.23 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate is sourced from PubChem (CID 139638136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).