[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate

C67H126O6 — CID 165324085

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate (PubChem CID 165324085) has the molecular formula C67H126O6 and a molecular weight of 1027.74 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate
• PubChem CID: 165324085
• Molecular Formula: C67H126O6
• Molecular Weight: 1027.74 g/mol
• Exact Mass: 1026.96
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-39-28-26-23-20-17-14-11-8-5-2/h12,15,21,24,64H,4-11,13-14,16-20,22-23,25-63H2,1-3H3/b15-12-,24-21-
• InChIKey: XRQKZWUUVGPDBG-GRGWYUSKSA-N
• XLogP: 22.22
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.74
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate (CID 165324085) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate?

The InChIKey is XRQKZWUUVGPDBG-GRGWYUSKSA-N. The full InChI is InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-39-28-26-23-20-17-14-11-8-5-2/h12,15,21,24,64H,4-11,13-14,16-20,22-23,25-63H2,1-3H3/b15-12-,24-21-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate has a molecular weight of 1027.74 g/mol, XLogP of 22.22, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] nonacosanoate is sourced from PubChem (CID 165324085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).