[2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate

C61H109NO11 — CID 164591259

About [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate

[2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate (PubChem CID 164591259) has the molecular formula C61H109NO11 and a molecular weight of 1032.54 g/mol. Its IUPAC name is [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate.

Molecular Properties

• Compound Name: [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate
• PubChem CID: 164591259
• Molecular Formula: C61H109NO11
• Molecular Weight: 1032.54 g/mol
• Exact Mass: 1031.80
• IUPAC Name: [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate
• SMILES: CCCCCC/C=C/COC(CCCCC(=O)OCC(COC(=O)CCCCC(OC/C=C/CCCCCC)OC/C=C/CCCCCC)COC(=O)OCC1CCCN(CC)C1)OC/C=C/CCCCCC
• InChI: InChI=1S/C61H109NO11/c1-6-11-15-19-23-27-35-46-66-59(67-47-36-28-24-20-16-12-7-2)43-33-31-41-57(63)70-52-56(54-73-61(65)72-51-55-40-39-45-62(10-5)50-55)53-71-58(64)42-32-34-44-60(68-48-37-29-25-21-17-13-8-3)69-49-38-30-26-22-18-14-9-4/h27-30,35-38,55-56,59-60H,6-26,31-34,39-54H2,1-5H3/b35-27+,36-28+,37-29+,38-30+
• InChIKey: SKRMVZRXGJCCJN-ZALAWZGLSA-N
• XLogP: 15.52
• TPSA: 128.29 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 51
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.54
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate?

The IUPAC name of [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate (CID 164591259) is [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate.

What is the SMILES notation for [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate?

The canonical SMILES for [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate is CCCCCC/C=C/COC(CCCCC(=O)OCC(COC(=O)CCCCC(OC/C=C/CCCCCC)OC/C=C/CCCCCC)COC(=O)OCC1CCCN(CC)C1)OC/C=C/CCCCCC.

What is the InChIKey of [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate?

The InChIKey is SKRMVZRXGJCCJN-ZALAWZGLSA-N. The full InChI is InChI=1S/C61H109NO11/c1-6-11-15-19-23-27-35-46-66-59(67-47-36-28-24-20-16-12-7-2)43-33-31-41-57(63)70-52-56(54-73-61(65)72-51-55-40-39-45-62(10-5)50-55)53-71-58(64)42-32-34-44-60(68-48-37-29-25-21-17-13-8-3)69-49-38-30-26-22-18-14-9-4/h27-30,35-38,55-56,59-60H,6-26,31-34,39-54H2,1-5H3/b35-27+,36-28+,37-29+,38-30+.

What are the key properties of [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate?

[2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate has a molecular weight of 1032.54 g/mol, XLogP of 15.52, 51 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate is sourced from PubChem (CID 164591259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).