ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate

C15H18O3 — CID 134857147

IUPACethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)C1CCc2ccccc21
InChIInChI=1S/C15H18O3/c1-3-18-15(17)10(2)14(16)13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyIESOMYOOMAVBNX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.48
Rot. Bonds4

About ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate

ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate (PubChem CID 134857147) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate
PubChem CID134857147
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)C1CCc2ccccc21
InChIInChI=1S/C15H18O3/c1-3-18-15(17)10(2)14(16)13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyIESOMYOOMAVBNX-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.48
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

Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
9,9-Fluorenedipropionic acid, diethyl ester
CID 33767
Ethyl acetylphenylacetate
CID 95389
Ethyl 2-benzoylbutanoate
CID 319779
2H-Indene-2,2-dicarboxylic acid, 5-acetyl-1,3-dihydro-, diethyl ester
CID 10494715
methyl 9H-fluorene-9-carboxylate
CID 232396
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
Methyl 3-oxo-4-phenylbutanoate
CID 2760261
Methyl 2,3-dihydro-1H-indene-1-carboxylate
CID 3839612
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Methyl 2-oxo-1-indanecarboxylate
CID 10888732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate (CID 134857147) is ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate is CCOC(=O)C(C)C(=O)C1CCc2ccccc21.
What is the InChIKey of ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate?
The InChIKey is IESOMYOOMAVBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-18-15(17)10(2)14(16)13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate?
ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate has a molecular weight of 246.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 134857147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).