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

C51H89NO11 — CID 164591170

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

8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] octanedioate (PubChem CID 164591170) has the molecular formula C51H89NO11 and a molecular weight of 892.27 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-[(Z)-dec-4-enyl] 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-[(Z)-dec-4-enyl] octanedioate
• PubChem CID: 164591170
• Molecular Formula: C51H89NO11
• Molecular Weight: 892.27 g/mol
• Exact Mass: 891.64
• IUPAC Name: 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] octanedioate
• SMILES: CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC/C=C\CCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
• InChI: InChI=1S/C51H89NO11/c1-5-9-12-15-18-19-24-27-37-57-47(53)32-25-20-21-26-33-48(54)60-42-46(44-63-51(56)62-41-45-31-30-36-52(8-4)40-45)43-61-49(55)34-35-50(58-38-28-22-16-13-10-6-2)59-39-29-23-17-14-11-7-3/h10-11,13-14,18-19,45-46,50H,5-9,12,15-17,20-44H2,1-4H3/b13-10-,14-11-,19-18-
• InChIKey: RWTJVSWOLGRVQM-FWSOCNGGSA-N
• XLogP: 11.79
• TPSA: 136.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.27
LogP ≤ 5	11.79
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 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] 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-[(Z)-dec-4-enyl] octanedioate (CID 164591170) is 8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] 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-[(Z)-dec-4-enyl] 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-[(Z)-dec-4-enyl] octanedioate is CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC/C=C\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-[(Z)-dec-4-enyl] octanedioate?

The InChIKey is RWTJVSWOLGRVQM-FWSOCNGGSA-N. The full InChI is InChI=1S/C51H89NO11/c1-5-9-12-15-18-19-24-27-37-57-47(53)32-25-20-21-26-33-48(54)60-42-46(44-63-51(56)62-41-45-31-30-36-52(8-4)40-45)43-61-49(55)34-35-50(58-38-28-22-16-13-10-6-2)59-39-29-23-17-14-11-7-3/h10-11,13-14,18-19,45-46,50H,5-9,12,15-17,20-44H2,1-4H3/b13-10-,14-11-,19-18-.

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-[(Z)-dec-4-enyl] octanedioate?

8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] octanedioate has a molecular weight of 892.27 g/mol, XLogP of 11.79, 41 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-[(Z)-dec-4-enyl] octanedioate is sourced from PubChem (CID 164591170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).