7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate

C52H93NO11 — CID 164591182

About 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate

7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate (PubChem CID 164591182) has the molecular formula C52H93NO11 and a molecular weight of 908.31 g/mol. Its IUPAC name is 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate.

Molecular Properties

• Compound Name: 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate
• PubChem CID: 164591182
• Molecular Formula: C52H93NO11
• Molecular Weight: 908.31 g/mol
• Exact Mass: 907.67
• IUPAC Name: 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate
• SMILES: CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
• InChI: InChI=1S/C52H93NO11/c1-6-11-15-18-20-26-37-58-51(59-38-27-21-19-16-12-7-2)35-34-50(56)62-43-47(44-64-52(57)63-41-46-31-28-36-53(10-5)39-46)42-61-49(55)33-25-22-24-32-48(54)60-40-45(29-14-9-4)30-23-17-13-8-3/h11-12,15-16,45-47,51H,6-10,13-14,17-44H2,1-5H3/b15-11-,16-12-
• InChIKey: RZUKFMHAGCLJAY-NFLUSIDLSA-N
• XLogP: 12.26
• TPSA: 136.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.31
LogP ≤ 5	12.26
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 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate?

The IUPAC name of 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate (CID 164591182) is 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate.

What is the SMILES notation for 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate?

The canonical SMILES for 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate is CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.

What is the InChIKey of 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate?

The InChIKey is RZUKFMHAGCLJAY-NFLUSIDLSA-N. The full InChI is InChI=1S/C52H93NO11/c1-6-11-15-18-20-26-37-58-51(59-38-27-21-19-16-12-7-2)35-34-50(56)62-43-47(44-64-52(57)63-41-46-31-28-36-53(10-5)39-46)42-61-49(55)33-25-22-24-32-48(54)60-40-45(29-14-9-4)30-23-17-13-8-3/h11-12,15-16,45-47,51H,6-10,13-14,17-44H2,1-5H3/b15-11-,16-12-.

What are the key properties of 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate?

7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate has a molecular weight of 908.31 g/mol, XLogP of 12.26, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate is sourced from PubChem (CID 164591182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).