[3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate

C63H110O6 — CID 164505275

About [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate

[3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate (PubChem CID 164505275) has the molecular formula C63H110O6 and a molecular weight of 963.57 g/mol. Its IUPAC name is [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate.

Molecular Properties

• Compound Name: [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate
• PubChem CID: 164505275
• Molecular Formula: C63H110O6
• Molecular Weight: 963.57 g/mol
• Exact Mass: 962.83
• IUPAC Name: [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C63H110O6/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-15-12-9-6-3)69-63(66)57-54-51-48-45-43-40-21-19-17-14-11-8-5-2/h7,10-11,14,16,18-19,21-23,25-26,60H,4-6,8-9,12-13,15,17,20,24,27-59H2,1-3H3/b10-7-,14-11-,18-16-,21-19-,23-22-,26-25-
• InChIKey: ZPQQWTFILYTJDX-GZDLQTJYSA-N
• XLogP: 19.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.57
LogP ≤ 5	19.77
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-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

The IUPAC name of [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate (CID 164505275) is [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate.

What is the SMILES notation for [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

The canonical SMILES for [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

The InChIKey is ZPQQWTFILYTJDX-GZDLQTJYSA-N. The full InChI is InChI=1S/C63H110O6/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-15-12-9-6-3)69-63(66)57-54-51-48-45-43-40-21-19-17-14-11-8-5-2/h7,10-11,14,16,18-19,21-23,25-26,60H,4-6,8-9,12-13,15,17,20,24,27-59H2,1-3H3/b10-7-,14-11-,18-16-,21-19-,23-22-,26-25-.

What are the key properties of [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

[3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate has a molecular weight of 963.57 g/mol, XLogP of 19.77, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-decanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate is sourced from PubChem (CID 164505275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).