ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate

C15H20O3 — CID 11207391

IUPACethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C2CC(C)(C)CC(C)=C21
InChIInChI=1S/C15H20O3/c1-5-18-14(17)13-11(16)6-10-8-15(3,4)7-9(2)12(10)13/h6,13H,5,7-8H2,1-4H3
InChIKeyHIJDWKOETUJRJP-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.81
Rot. Bonds2

About ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate

ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate (PubChem CID 11207391) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate
PubChem CID11207391
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C2CC(C)(C)CC(C)=C21
InChIInChI=1S/C15H20O3/c1-5-18-14(17)13-11(16)6-10-8-15(3,4)7-9(2)12(10)13/h6,13H,5,7-8H2,1-4H3
InChIKeyHIJDWKOETUJRJP-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate?
The IUPAC name of ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate (CID 11207391) is ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate.
What is the SMILES notation for ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate?
The canonical SMILES for ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate is CCOC(=O)C1C(=O)C=C2CC(C)(C)CC(C)=C21.
What is the InChIKey of ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate?
The InChIKey is HIJDWKOETUJRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-18-14(17)13-11(16)6-10-8-15(3,4)7-9(2)12(10)13/h6,13H,5,7-8H2,1-4H3.
What are the key properties of ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate?
ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate is sourced from PubChem (CID 11207391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).