3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one

C17H18O3 — CID 58491585

IUPAC3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one
SMILESCC1=C(C2=CC3=CC(=O)CCC3=CO2)C(=O)CC(C)C1
InChIInChI=1S/C17H18O3/c1-10-5-11(2)17(15(19)6-10)16-8-13-7-14(18)4-3-12(13)9-20-16/h7-10H,3-6H2,1-2H3
InChIKeyFPCQLIYETCHHLB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.39
Rot. Bonds1

About 3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one

3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one (PubChem CID 58491585) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one
PubChem CID58491585
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one
SMILESCC1=C(C2=CC3=CC(=O)CCC3=CO2)C(=O)CC(C)C1
InChIInChI=1S/C17H18O3/c1-10-5-11(2)17(15(19)6-10)16-8-13-7-14(18)4-3-12(13)9-20-16/h7-10H,3-6H2,1-2H3
InChIKeyFPCQLIYETCHHLB-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one?
The IUPAC name of 3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one (CID 58491585) is 3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one.
What is the SMILES notation for 3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one?
The canonical SMILES for 3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one is CC1=C(C2=CC3=CC(=O)CCC3=CO2)C(=O)CC(C)C1.
What is the InChIKey of 3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one?
The InChIKey is FPCQLIYETCHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-10-5-11(2)17(15(19)6-10)16-8-13-7-14(18)4-3-12(13)9-20-16/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one?
3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one has a molecular weight of 270.33 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one is sourced from PubChem (CID 58491585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).