1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

C54H101N3O10 — CID 163381115

About 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (PubChem CID 163381115) has the molecular formula C54H101N3O10 and a molecular weight of 952.41 g/mol. Its IUPAC name is 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

Molecular Properties

• Compound Name: 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
• PubChem CID: 163381115
• Molecular Formula: C54H101N3O10
• Molecular Weight: 952.41 g/mol
• Exact Mass: 951.75
• IUPAC Name: 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
• SMILES: CCCCCCOCC(COCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(COCCCCCC)COCCCCCC)CCCNc1c(NC)c(=O)c1=O
• InChI: InChI=1S/C54H101N3O10/c1-6-10-14-28-39-62-43-47(44-63-40-29-15-11-7-2)66-49(58)33-24-20-18-22-26-36-57(38-32-35-56-52-51(55-5)53(60)54(52)61)37-27-23-19-21-25-34-50(59)67-48(45-64-41-30-16-12-8-3)46-65-42-31-17-13-9-4/h47-48,55-56H,6-46H2,1-5H3
• InChIKey: DKXSQGUCXIIAEO-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 150.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 52
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.41
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The IUPAC name of 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (CID 163381115) is 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

What is the SMILES notation for 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The canonical SMILES for 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is CCCCCCOCC(COCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(COCCCCCC)COCCCCCC)CCCNc1c(NC)c(=O)c1=O.

What is the InChIKey of 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The InChIKey is DKXSQGUCXIIAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H101N3O10/c1-6-10-14-28-39-62-43-47(44-63-40-29-15-11-7-2)66-49(58)33-24-20-18-22-26-36-57(38-32-35-56-52-51(55-5)53(60)54(52)61)37-27-23-19-21-25-34-50(59)67-48(45-64-41-30-16-12-8-3)46-65-42-31-17-13-9-4/h47-48,55-56H,6-46H2,1-5H3.

What are the key properties of 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate has a molecular weight of 952.41 g/mol, XLogP of 11.32, 52 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is sourced from PubChem (CID 163381115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).