methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate

C30H32N2O8 — CID 101160848

About methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate

methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate (PubChem CID 101160848) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate
• PubChem CID: 101160848
• Molecular Formula: C30H32N2O8
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.22
• IUPAC Name: methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate
• SMILES: COC(=O)CCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCCC(=O)OC)C4=O)cc2C1=O
• InChI: InChI=1S/C30H32N2O8/c1-39-25(33)9-5-3-7-15-31-27(35)21-13-11-19(17-23(21)29(31)37)20-12-14-22-24(18-20)30(38)32(28(22)36)16-8-4-6-10-26(34)40-2/h11-14,17-18H,3-10,15-16H2,1-2H3
• InChIKey: KSGVRIHTLQUEJG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate?

The IUPAC name of methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate (CID 101160848) is methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate.

What is the SMILES notation for methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate?

The canonical SMILES for methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate is COC(=O)CCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCCC(=O)OC)C4=O)cc2C1=O.

What is the InChIKey of methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate?

The InChIKey is KSGVRIHTLQUEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-39-25(33)9-5-3-7-15-31-27(35)21-13-11-19(17-23(21)29(31)37)20-12-14-22-24(18-20)30(38)32(28(22)36)16-8-4-6-10-26(34)40-2/h11-14,17-18H,3-10,15-16H2,1-2H3.

What are the key properties of methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate?

methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate has a molecular weight of 548.59 g/mol, XLogP of 4.01, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate is sourced from PubChem (CID 101160848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).