ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate

C14H16O3 — CID 10922396

IUPACethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate
SMILESCCOC(=O)c1c(C)ccc2c1C(=O)CC2C
InChIInChI=1S/C14H16O3/c1-4-17-14(16)12-8(2)5-6-10-9(3)7-11(15)13(10)12/h5-6,9H,4,7H2,1-3H3
InChIKeyLORGXHFJOBCPFZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.86
Rot. Bonds2

About ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate

ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate (PubChem CID 10922396) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate
PubChem CID10922396
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate
SMILESCCOC(=O)c1c(C)ccc2c1C(=O)CC2C
InChIInChI=1S/C14H16O3/c1-4-17-14(16)12-8(2)5-6-10-9(3)7-11(15)13(10)12/h5-6,9H,4,7H2,1-3H3
InChIKeyLORGXHFJOBCPFZ-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate?
The IUPAC name of ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate (CID 10922396) is ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate.
What is the SMILES notation for ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate?
The canonical SMILES for ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate is CCOC(=O)c1c(C)ccc2c1C(=O)CC2C.
What is the InChIKey of ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate?
The InChIKey is LORGXHFJOBCPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-4-17-14(16)12-8(2)5-6-10-9(3)7-11(15)13(10)12/h5-6,9H,4,7H2,1-3H3.
What are the key properties of ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate?
ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate is sourced from PubChem (CID 10922396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).