[3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate

C55H96O5 — CID 89186894

About [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate

[3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 89186894) has the molecular formula C55H96O5 and a molecular weight of 837.37 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 89186894
• Molecular Formula: C55H96O5
• Molecular Weight: 837.37 g/mol
• Exact Mass: 836.73
• IUPAC Name: [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: C=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H96O5/c1-5-8-11-14-17-20-23-26-28-30-32-35-38-41-44-47-52(4)60-53(50-58-54(56)48-45-42-39-36-33-29-25-22-19-16-13-10-7-3)51-59-55(57)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-2/h8,11,15,17-18,20,24,26-28,53H,4-7,9-10,12-14,16,19,21-23,25,29-51H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,28-26-
• InChIKey: IQPDVVZMDLUDRW-CUQQCVFFSA-N
• XLogP: 17.47
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.37
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 89186894) is [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate is C=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is IQPDVVZMDLUDRW-CUQQCVFFSA-N. The full InChI is InChI=1S/C55H96O5/c1-5-8-11-14-17-20-23-26-28-30-32-35-38-41-44-47-52(4)60-53(50-58-54(56)48-45-42-39-36-33-29-25-22-19-16-13-10-7-3)51-59-55(57)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-2/h8,11,15,17-18,20,24,26-28,53H,4-7,9-10,12-14,16,19,21-23,25,29-51H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,28-26-.

What are the key properties of [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 837.37 g/mol, XLogP of 17.47, 46 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-1,10,13,16-tetraen-2-yl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 89186894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).