8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate

C50H85NO11 — CID 164591236

About 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate

8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate (PubChem CID 164591236) has the molecular formula C50H85NO11 and a molecular weight of 876.23 g/mol. Its IUPAC name is 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate.

Molecular Properties

• Compound Name: 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate
• PubChem CID: 164591236
• Molecular Formula: C50H85NO11
• Molecular Weight: 876.23 g/mol
• Exact Mass: 875.61
• IUPAC Name: 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate
• SMILES: CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCC#CCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
• InChI: InChI=1S/C50H85NO11/c1-5-9-12-15-18-23-26-36-56-46(52)31-24-19-20-25-32-47(53)59-41-45(43-62-50(55)61-40-44-30-29-35-51(8-4)39-44)42-60-48(54)33-34-49(57-37-27-21-16-13-10-6-2)58-38-28-22-17-14-11-7-3/h10-11,13-14,44-45,49H,5-9,12,15-22,24-25,27-43H2,1-4H3/b13-10-,14-11-
• InChIKey: XXGZDLKKEDNDBS-WGYBXSNTSA-N
• XLogP: 10.84
• TPSA: 136.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.23
LogP ≤ 5	10.84
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate?

The IUPAC name of 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate (CID 164591236) is 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate.

What is the SMILES notation for 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate?

The canonical SMILES for 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate is CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCC#CCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.

What is the InChIKey of 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate?

The InChIKey is XXGZDLKKEDNDBS-WGYBXSNTSA-N. The full InChI is InChI=1S/C50H85NO11/c1-5-9-12-15-18-23-26-36-56-46(52)31-24-19-20-25-32-47(53)59-41-45(43-62-50(55)61-40-44-30-29-35-51(8-4)39-44)42-60-48(54)33-34-49(57-37-27-21-16-13-10-6-2)58-38-28-22-17-14-11-7-3/h10-11,13-14,44-45,49H,5-9,12,15-22,24-25,27-43H2,1-4H3/b13-10-,14-11-.

What are the key properties of 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate?

8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate has a molecular weight of 876.23 g/mol, XLogP of 10.84, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate is sourced from PubChem (CID 164591236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).