[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C28H38N2O8 — CID 21359083

About [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 21359083) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

• Compound Name: [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
• PubChem CID: 21359083
• Molecular Formula: C28H38N2O8
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.26
• IUPAC Name: [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
• SMILES: O=C(CCCCCN1C(=O)C=CC1=O)OCC1CCC(COC(=O)CCCCCN2C(=O)C=CC2=O)CC1
• InChI: InChI=1S/C28H38N2O8/c31-23-13-14-24(32)29(23)17-5-1-3-7-27(35)37-19-21-9-11-22(12-10-21)20-38-28(36)8-4-2-6-18-30-25(33)15-16-26(30)34/h13-16,21-22H,1-12,17-20H2
• InChIKey: PVAYAICCTDZUIV-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	2.85
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 [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The IUPAC name of [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 21359083) is [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

What is the SMILES notation for [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The canonical SMILES for [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)OCC1CCC(COC(=O)CCCCCN2C(=O)C=CC2=O)CC1.

What is the InChIKey of [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The InChIKey is PVAYAICCTDZUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O8/c31-23-13-14-24(32)29(23)17-5-1-3-7-27(35)37-19-21-9-11-22(12-10-21)20-38-28(36)8-4-2-6-18-30-25(33)15-16-26(30)34/h13-16,21-22H,1-12,17-20H2.

What are the key properties of [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 530.62 g/mol, XLogP of 2.85, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 21359083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).