[3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate

C63H112O6 — CID 164504821

About [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate

[3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate (PubChem CID 164504821) has the molecular formula C63H112O6 and a molecular weight of 965.58 g/mol. Its IUPAC name is [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate.

Molecular Properties

• Compound Name: [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate
• PubChem CID: 164504821
• Molecular Formula: C63H112O6
• Molecular Weight: 965.58 g/mol
• Exact Mass: 964.85
• IUPAC Name: [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-41-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-20-17-14-11-8-5-2/h7,10,15-16,18-19,23-24,26-27,60H,4-6,8-9,11-14,17,20-22,25,28-59H2,1-3H3/b10-7-,18-15-,19-16-,24-23-,27-26-
• InChIKey: ZOTBURBNLMSMJC-VYDUFEDNSA-N
• XLogP: 19.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.58
LogP ≤ 5	19.99
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-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate?

The IUPAC name of [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate (CID 164504821) is [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate.

What is the SMILES notation for [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate?

The canonical SMILES for [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate?

The InChIKey is ZOTBURBNLMSMJC-VYDUFEDNSA-N. The full InChI is InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-41-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-20-17-14-11-8-5-2/h7,10,15-16,18-19,23-24,26-27,60H,4-6,8-9,11-14,17,20-22,25,28-59H2,1-3H3/b10-7-,18-15-,19-16-,24-23-,27-26-.

What are the key properties of [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate?

[3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate has a molecular weight of 965.58 g/mol, XLogP of 19.99, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate is sourced from PubChem (CID 164504821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).