6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane

C52H95NO11 — CID 164591221

About 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane

6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane (PubChem CID 164591221) has the molecular formula C52H95NO11 and a molecular weight of 910.33 g/mol. Its IUPAC name is 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane.

Molecular Properties

• Compound Name: 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane
• PubChem CID: 164591221
• Molecular Formula: C52H95NO11
• Molecular Weight: 910.33 g/mol
• Exact Mass: 909.69
• IUPAC Name: 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane
• SMILES: CC.CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OC/C=C/CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
• InChI: InChI=1S/C48H83NO11.2C2H6/c1-5-9-12-15-18-21-24-34-54-44(50)29-22-23-30-45(51)57-39-43(41-60-48(53)59-38-42-28-27-33-49(8-4)37-42)40-58-46(52)31-32-47(55-35-25-19-16-13-10-6-2)56-36-26-20-17-14-11-7-3;2*1-2/h10-11,13-14,21,24,42-43,47H,5-9,12,15-20,22-23,25-41H2,1-4H3;2*1-2H3/b13-10-,14-11-,24-21+
• InChIKey: TZIPIRDNKMPKFJ-DOAZQENGSA-N
• XLogP: 12.67
• TPSA: 136.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.33
LogP ≤ 5	12.67
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 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane?

The IUPAC name of 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane (CID 164591221) is 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane.

What is the SMILES notation for 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane?

The canonical SMILES for 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane is CC.CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OC/C=C/CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.

What is the InChIKey of 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane?

The InChIKey is TZIPIRDNKMPKFJ-DOAZQENGSA-N. The full InChI is InChI=1S/C48H83NO11.2C2H6/c1-5-9-12-15-18-21-24-34-54-44(50)29-22-23-30-45(51)57-39-43(41-60-48(53)59-38-42-28-27-33-49(8-4)37-42)40-58-46(52)31-32-47(55-35-25-19-16-13-10-6-2)56-36-26-20-17-14-11-7-3;2*1-2/h10-11,13-14,21,24,42-43,47H,5-9,12,15-20,22-23,25-41H2,1-4H3;2*1-2H3/b13-10-,14-11-,24-21+;;.

What are the key properties of 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane?

6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane has a molecular weight of 910.33 g/mol, XLogP of 12.67, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane is sourced from PubChem (CID 164591221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).