[2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

C56H99NO9 — CID 159628800

About [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 159628800) has the molecular formula C56H99NO9 and a molecular weight of 930.41 g/mol. Its IUPAC name is [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 159628800
• Molecular Formula: C56H99NO9
• Molecular Weight: 930.41 g/mol
• Exact Mass: 929.73
• IUPAC Name: [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCC(C)CCC=C(C)C)OCCC(C)CCC=C(C)C)COC(=O)OCCCCN1CCCCC1
• InChI: InChI=1S/C56H99NO9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-53(58)64-45-52(47-66-56(60)63-42-27-26-41-57-39-24-22-25-40-57)46-65-54(59)35-36-55(61-43-37-50(6)32-28-30-48(2)3)62-44-38-51(7)33-29-31-49(4)5/h12-13,15-16,30-31,50-52,55H,8-11,14,17-29,32-47H2,1-7H3/b13-12-,16-15-
• InChIKey: TVFSSSSOGKSGGY-QGLGPCELSA-N
• XLogP: 14.61
• TPSA: 109.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.41
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 159628800) is [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCC(C)CCC=C(C)C)OCCC(C)CCC=C(C)C)COC(=O)OCCCCN1CCCCC1.

What is the InChIKey of [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is TVFSSSSOGKSGGY-QGLGPCELSA-N. The full InChI is InChI=1S/C56H99NO9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-53(58)64-45-52(47-66-56(60)63-42-27-26-41-57-39-24-22-25-40-57)46-65-54(59)35-36-55(61-43-37-50(6)32-28-30-48(2)3)62-44-38-51(7)33-29-31-49(4)5/h12-13,15-16,30-31,50-52,55H,8-11,14,17-29,32-47H2,1-7H3/b13-12-,16-15-.

What are the key properties of [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 930.41 g/mol, XLogP of 14.61, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 159628800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).