[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate

C77H130O6 — CID 165250864

About [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate (PubChem CID 165250864) has the molecular formula C77H130O6 and a molecular weight of 1151.88 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate
• PubChem CID: 165250864
• Molecular Formula: C77H130O6
• Molecular Weight: 1151.88 g/mol
• Exact Mass: 1150.99
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H130O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-49-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,31-32,34-35,37-38,40-41,43-44,74H,4-6,8-9,11-14,17,20-23,26,29-30,33,36,39,42,45-73H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,32-31-,35-34-,38-37-,41-40-,44-43-
• InChIKey: LSWCCSRHCCGNEI-OOICSWRCSA-N
• XLogP: 24.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.88
LogP ≤ 5	24.33
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)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate (CID 165250864) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate?

The InChIKey is LSWCCSRHCCGNEI-OOICSWRCSA-N. The full InChI is InChI=1S/C77H130O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-49-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,31-32,34-35,37-38,40-41,43-44,74H,4-6,8-9,11-14,17,20-23,26,29-30,33,36,39,42,45-73H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,32-31-,35-34-,38-37-,41-40-,44-43-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate has a molecular weight of 1151.88 g/mol, XLogP of 24.33, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoate is sourced from PubChem (CID 165250864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).