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

C47H81NO11 — CID 164591251

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

6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-oct-3-enyl] hexanedioate (PubChem CID 164591251) has the molecular formula C47H81NO11 and a molecular weight of 836.16 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)-oct-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)-oct-3-enyl] hexanedioate
• PubChem CID: 164591251
• Molecular Formula: C47H81NO11
• Molecular Weight: 836.16 g/mol
• Exact Mass: 835.58
• IUPAC Name: 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-oct-3-enyl] hexanedioate
• SMILES: CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OCC/C=C\CCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
• InChI: InChI=1S/C47H81NO11/c1-5-9-12-15-18-23-33-53-43(49)28-21-22-29-44(50)56-38-42(40-59-47(52)58-37-41-27-26-32-48(8-4)36-41)39-57-45(51)30-31-46(54-34-24-19-16-13-10-6-2)55-35-25-20-17-14-11-7-3/h10-11,13-15,18,41-42,46H,5-9,12,16-17,19-40H2,1-4H3/b13-10-,14-11-,18-15-
• InChIKey: IJVAOJKPHLFKRD-BLPARALSSA-N
• XLogP: 10.23
• TPSA: 136.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.16
LogP ≤ 5	10.23
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)-oct-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)-oct-3-enyl] hexanedioate (CID 164591251) is 6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-oct-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)-oct-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)-oct-3-enyl] hexanedioate is CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OCC/C=C\CCCC)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)-oct-3-enyl] hexanedioate?

The InChIKey is IJVAOJKPHLFKRD-BLPARALSSA-N. The full InChI is InChI=1S/C47H81NO11/c1-5-9-12-15-18-23-33-53-43(49)28-21-22-29-44(50)56-38-42(40-59-47(52)58-37-41-27-26-32-48(8-4)36-41)39-57-45(51)30-31-46(54-34-24-19-16-13-10-6-2)55-35-25-20-17-14-11-7-3/h10-11,13-15,18,41-42,46H,5-9,12,16-17,19-40H2,1-4H3/b13-10-,14-11-,18-15-.

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)-oct-3-enyl] hexanedioate?

6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-oct-3-enyl] hexanedioate has a molecular weight of 836.16 g/mol, XLogP of 10.23, 37 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)-oct-3-enyl] hexanedioate is sourced from PubChem (CID 164591251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).