4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate

C112H120N6O30 — CID 158779394

About 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate

4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate (PubChem CID 158779394) has the molecular formula C112H120N6O30 and a molecular weight of 2030.20 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate.

Molecular Properties

• Compound Name: 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate
• PubChem CID: 158779394
• Molecular Formula: C112H120N6O30
• Molecular Weight: 2030.20 g/mol
• Exact Mass: 2028.80
• IUPAC Name: 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate
• SMILES: C.C=C1CCC(N2C(=O)c3cccc(OC(C)C)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)O)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)OC)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCC(C)(C)C)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCOC)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCOCC)c3C2=O)C(=O)C1
• InChI: InChI=1S/C21H25NO4.C19H21NO5.C18H17NO6.C18H19NO5.C18H19NO4.C17H15NO6.CH4/c1-13-8-9-15(16(23)12-13)22-19(24)14-6-5-7-17(18(14)20(22)25)26-11-10-21(2,3)4;1-3-24-9-10-25-16-6-4-5-13-17(16)19(23)20(18(13)22)14-8-7-12(2)11-15(14)21;1-10-6-7-12(13(20)8-10)19-17(22)11-4-3-5-14(16(11)18(19)23)25-9-15(21)24-2;1-11-6-7-13(14(20)10-11)19-17(21)12-4-3-5-15(16(12)18(19)22)24-9-8-23-2;1-10(2)23-15-6-4-5-12-16(15)18(22)19(17(12)21)13-8-7-11(3)9-14(13)20;1-9-5-6-11(12(19)7-9)18-16(22)10-3-2-4-13(15(10)17(18)23)24-8-14(20)21;/h5-7,15H,1,8-12H2,2-4H3;4-6,14H,2-3,7-11H2,1H3;3-5,12H,1,6-9H2,2H3;3-5,13H,1,6-10H2,2H3;4-6,10,13H,3,7-9H2,1-2H3;2-4,11H,1,5-8H2,(H,20,21);1H4
• InChIKey: IQWLBQCQKSAHRL-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 464.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2030.20
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate?

The IUPAC name of 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate (CID 158779394) is 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate.

What is the SMILES notation for 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate?

The canonical SMILES for 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate is C.C=C1CCC(N2C(=O)c3cccc(OC(C)C)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)O)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)OC)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCC(C)(C)C)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCOC)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCOCC)c3C2=O)C(=O)C1.

What is the InChIKey of 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate?

The InChIKey is IQWLBQCQKSAHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.C19H21NO5.C18H17NO6.C18H19NO5.C18H19NO4.C17H15NO6.CH4/c1-13-8-9-15(16(23)12-13)22-19(24)14-6-5-7-17(18(14)20(22)25)26-11-10-21(2,3)4;1-3-24-9-10-25-16-6-4-5-13-17(16)19(23)20(18(13)22)14-8-7-12(2)11-15(14)21;1-10-6-7-12(13(20)8-10)19-17(22)11-4-3-5-14(16(11)18(19)23)25-9-15(21)24-2;1-11-6-7-13(14(20)10-11)19-17(21)12-4-3-5-15(16(12)18(19)22)24-9-8-23-2;1-10(2)23-15-6-4-5-12-16(15)18(22)19(17(12)21)13-8-7-11(3)9-14(13)20;1-9-5-6-11(12(19)7-9)18-16(22)10-3-2-4-13(15(10)17(18)23)24-8-14(20)21;/h5-7,15H,1,8-12H2,2-4H3;4-6,14H,2-3,7-11H2,1H3;3-5,12H,1,6-9H2,2H3;3-5,13H,1,6-10H2,2H3;4-6,10,13H,3,7-9H2,1-2H3;2-4,11H,1,5-8H2,(H,20,21);1H4.

What are the key properties of 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate?

4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate has a molecular weight of 2030.20 g/mol, XLogP of 14.46, 26 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2-ethoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;methane;4-(2-methoxyethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione;methyl 2-[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetate is sourced from PubChem (CID 158779394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).