1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C12H18O2 — CID 91571723

IUPAC1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCCOC1CCC2=CC(=O)CCC21C
InChIInChI=1S/C12H18O2/c1-3-14-11-5-4-9-8-10(13)6-7-12(9,11)2/h8,11H,3-7H2,1-2H3
InChIKeyZMWMWDJDRMZHEO-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds2

About 1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 91571723) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID91571723
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCCOC1CCC2=CC(=O)CCC21C
InChIInChI=1S/C12H18O2/c1-3-14-11-5-4-9-8-10(13)6-7-12(9,11)2/h8,11H,3-7H2,1-2H3
InChIKeyZMWMWDJDRMZHEO-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
(4aS,5S)-5-ethoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 168274777
Ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)acetate
CID 12426131
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
rel-(1R,7aR)-1-(1,1-Dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-5H-inden-5-one
CID 11127889
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11543713
(1R,7aR)-1-Hydroxy-7a-methyl-1,2,3,6,7,7a-hexahydro-5H-inden-5-one
CID 13033865
1-Hydroxy-7a-methyl-1,2,3,6,7,7a-hexahydro-inden-5-one
CID 13033868
(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
5H-Inden-5-one,1-dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-, trans-
CID 317810
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of 1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 91571723) is 1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for 1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for 1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is CCOC1CCC2=CC(=O)CCC21C.
What is the InChIKey of 1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is ZMWMWDJDRMZHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-14-11-5-4-9-8-10(13)6-7-12(9,11)2/h8,11H,3-7H2,1-2H3.
What are the key properties of 1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 91571723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).