2-butanoyl-5-hydroxyindene-1,3-dione

C13H12O4 — CID 163236504

IUPAC2-butanoyl-5-hydroxyindene-1,3-dione
SMILESCCCC(=O)C1C(=O)c2ccc(O)cc2C1=O
InChIInChI=1S/C13H12O4/c1-2-3-10(15)11-12(16)8-5-4-7(14)6-9(8)13(11)17/h4-6,11,14H,2-3H2,1H3
InChIKeyJNYOSVLRUXIZRM-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.76
Rot. Bonds3

About 2-butanoyl-5-hydroxyindene-1,3-dione

2-butanoyl-5-hydroxyindene-1,3-dione (PubChem CID 163236504) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-butanoyl-5-hydroxyindene-1,3-dione.

Molecular Properties

Compound Name2-butanoyl-5-hydroxyindene-1,3-dione
PubChem CID163236504
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name2-butanoyl-5-hydroxyindene-1,3-dione
SMILESCCCC(=O)C1C(=O)c2ccc(O)cc2C1=O
InChIInChI=1S/C13H12O4/c1-2-3-10(15)11-12(16)8-5-4-7(14)6-9(8)13(11)17/h4-6,11,14H,2-3H2,1H3
InChIKeyJNYOSVLRUXIZRM-UHFFFAOYSA-N
XLogP1.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
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-butanoyl-5-hydroxyindene-1,3-dione?
The IUPAC name of 2-butanoyl-5-hydroxyindene-1,3-dione (CID 163236504) is 2-butanoyl-5-hydroxyindene-1,3-dione.
What is the SMILES notation for 2-butanoyl-5-hydroxyindene-1,3-dione?
The canonical SMILES for 2-butanoyl-5-hydroxyindene-1,3-dione is CCCC(=O)C1C(=O)c2ccc(O)cc2C1=O.
What is the InChIKey of 2-butanoyl-5-hydroxyindene-1,3-dione?
The InChIKey is JNYOSVLRUXIZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-3-10(15)11-12(16)8-5-4-7(14)6-9(8)13(11)17/h4-6,11,14H,2-3H2,1H3.
What are the key properties of 2-butanoyl-5-hydroxyindene-1,3-dione?
2-butanoyl-5-hydroxyindene-1,3-dione has a molecular weight of 232.23 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5-hydroxyindene-1,3-dione is sourced from PubChem (CID 163236504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).