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

C48H83NO11 — CID 164591268

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

6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate (PubChem CID 164591268) has the molecular formula C48H83NO11 and a molecular weight of 850.19 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-[(Z)-non-3-enyl] hexanedioate.

Molecular Properties

• Compound Name: 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate
• PubChem CID: 164591268
• Molecular Formula: C48H83NO11
• Molecular Weight: 850.19 g/mol
• Exact Mass: 849.60
• IUPAC Name: 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate
• SMILES: CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OCC/C=C\CCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
• InChI: InChI=1S/C48H83NO11/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/h10-11,13-14,18,21,42-43,47H,5-9,12,15-17,19-20,22-41H2,1-4H3/b13-10-,14-11-,21-18-
• InChIKey: KHHFOEISYOFFSL-VIDAEMGXSA-N
• XLogP: 10.62
• TPSA: 136.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.19
LogP ≤ 5	10.62
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-[(Z)-non-3-enyl] hexanedioate?

The IUPAC name of 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate (CID 164591268) is 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate.

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-[(Z)-non-3-enyl] hexanedioate?

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

The InChIKey is KHHFOEISYOFFSL-VIDAEMGXSA-N. The full InChI is InChI=1S/C48H83NO11/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/h10-11,13-14,18,21,42-43,47H,5-9,12,15-17,19-20,22-41H2,1-4H3/b13-10-,14-11-,21-18-.

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-[(Z)-non-3-enyl] hexanedioate?

6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate has a molecular weight of 850.19 g/mol, XLogP of 10.62, 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-[(Z)-non-3-enyl] hexanedioate is sourced from PubChem (CID 164591268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).