[3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate

C87H148O5 — CID 164501241

About [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate

[3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate (PubChem CID 164501241) has the molecular formula C87H148O5 and a molecular weight of 1274.14 g/mol. Its IUPAC name is [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate
• PubChem CID: 164501241
• Molecular Formula: C87H148O5
• Molecular Weight: 1274.14 g/mol
• Exact Mass: 1273.13
• IUPAC Name: [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate
• 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\CCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C87H148O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-42-43-44-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-86(89)91-84-85(83-88)92-87(90)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30,32,36,38,45,48,52,54,85,88H,3-4,9-10,15-16,21-22,27-29,31,33-35,37,39-44,46-47,49-51,53,55-84H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-,38-36-,48-45-,54-52-
• InChIKey: ZHVGBCUDIAQJRV-CXTGQSRBSA-N
• XLogP: 27.99
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 72
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1274.14
LogP ≤ 5	27.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate?

The IUPAC name of [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate (CID 164501241) is [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate.

What is the SMILES notation for [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate?

The canonical SMILES for [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate 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\CCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate?

The InChIKey is ZHVGBCUDIAQJRV-CXTGQSRBSA-N. The full InChI is InChI=1S/C87H148O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-42-43-44-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-86(89)91-84-85(83-88)92-87(90)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30,32,36,38,45,48,52,54,85,88H,3-4,9-10,15-16,21-22,27-29,31,33-35,37,39-44,46-47,49-51,53,55-84H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-,38-36-,48-45-,54-52-.

What are the key properties of [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate?

[3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate has a molecular weight of 1274.14 g/mol, XLogP of 27.99, 72 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate is sourced from PubChem (CID 164501241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).