2-ethyl-2-methylindene-1,3-dione

C12H12O2 — CID 599681

IUPAC2-ethyl-2-methylindene-1,3-dione
SMILESCCC1(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12O2/c1-3-12(2)10(13)8-6-4-5-7-9(8)11(12)14/h4-7H,3H2,1-2H3
InChIKeyGMABAYKYOVAXTD-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.48
Rot. Bonds1

About 2-ethyl-2-methylindene-1,3-dione

2-ethyl-2-methylindene-1,3-dione (PubChem CID 599681) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-ethyl-2-methylindene-1,3-dione.

Molecular Properties

Compound Name2-ethyl-2-methylindene-1,3-dione
PubChem CID599681
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name2-ethyl-2-methylindene-1,3-dione
SMILESCCC1(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12O2/c1-3-12(2)10(13)8-6-4-5-7-9(8)11(12)14/h4-7H,3H2,1-2H3
InChIKeyGMABAYKYOVAXTD-UHFFFAOYSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-2-methylindene-1,3-dione?
The IUPAC name of 2-ethyl-2-methylindene-1,3-dione (CID 599681) is 2-ethyl-2-methylindene-1,3-dione.
What is the SMILES notation for 2-ethyl-2-methylindene-1,3-dione?
The canonical SMILES for 2-ethyl-2-methylindene-1,3-dione is CCC1(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-ethyl-2-methylindene-1,3-dione?
The InChIKey is GMABAYKYOVAXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-12(2)10(13)8-6-4-5-7-9(8)11(12)14/h4-7H,3H2,1-2H3.
What are the key properties of 2-ethyl-2-methylindene-1,3-dione?
2-ethyl-2-methylindene-1,3-dione has a molecular weight of 188.23 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylindene-1,3-dione is sourced from PubChem (CID 599681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).