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

C49H83NO11 — CID 164591220

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

8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-ynyl octanedioate (PubChem CID 164591220) has the molecular formula C49H83NO11 and a molecular weight of 862.20 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-oct-3-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-oct-3-ynyl octanedioate
• PubChem CID: 164591220
• Molecular Formula: C49H83NO11
• Molecular Weight: 862.20 g/mol
• Exact Mass: 861.60
• IUPAC Name: 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-ynyl octanedioate
• SMILES: CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC#CCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
• InChI: InChI=1S/C49H83NO11/c1-5-9-12-15-20-25-35-55-45(51)30-23-18-19-24-31-46(52)58-40-44(42-61-49(54)60-39-43-29-28-34-50(8-4)38-43)41-59-47(53)32-33-48(56-36-26-21-16-13-10-6-2)57-37-27-22-17-14-11-7-3/h10-11,13-14,43-44,48H,5-9,12,16-19,21-42H2,1-4H3/b13-10-,14-11-
• InChIKey: BHFULMBVGPLUPB-WGYBXSNTSA-N
• XLogP: 10.45
• TPSA: 136.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.20
LogP ≤ 5	10.45
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-oct-3-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-oct-3-ynyl octanedioate (CID 164591220) is 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-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-oct-3-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-oct-3-ynyl octanedioate is CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC#CCCCC)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-oct-3-ynyl octanedioate?

The InChIKey is BHFULMBVGPLUPB-WGYBXSNTSA-N. The full InChI is InChI=1S/C49H83NO11/c1-5-9-12-15-20-25-35-55-45(51)30-23-18-19-24-31-46(52)58-40-44(42-61-49(54)60-39-43-29-28-34-50(8-4)38-43)41-59-47(53)32-33-48(56-36-26-21-16-13-10-6-2)57-37-27-22-17-14-11-7-3/h10-11,13-14,43-44,48H,5-9,12,16-19,21-42H2,1-4H3/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-oct-3-ynyl octanedioate?

8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-ynyl octanedioate has a molecular weight of 862.20 g/mol, XLogP of 10.45, 37 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-oct-3-ynyl octanedioate is sourced from PubChem (CID 164591220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).