[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate

C50H82O6 — CID 138229400

About [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate (PubChem CID 138229400) has the molecular formula C50H82O6 and a molecular weight of 779.20 g/mol. Its IUPAC name is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate
• PubChem CID: 138229400
• Molecular Formula: C50H82O6
• Molecular Weight: 779.20 g/mol
• Exact Mass: 778.61
• IUPAC Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\C=C/CCCC
• InChI: InChI=1S/C50H82O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-43-49(52)55-46-47(56-50(53)44-41-38-35-32-28-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-27-20-17-14-11-8-5-2/h7,10,14-19,21,23-24,26,28-29,47H,4-6,8-9,11-13,20,22,25,27,30-46H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,28-21-,29-26-
• InChIKey: OOSLEDLPMDSHBH-RYEAJNTQSA-N
• XLogP: 14.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.20
LogP ≤ 5	14.47
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate?

The IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate (CID 138229400) is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate.

What is the SMILES notation for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate?

The canonical SMILES for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\C=C/CCCC.

What is the InChIKey of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate?

The InChIKey is OOSLEDLPMDSHBH-RYEAJNTQSA-N. The full InChI is InChI=1S/C50H82O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-43-49(52)55-46-47(56-50(53)44-41-38-35-32-28-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-27-20-17-14-11-8-5-2/h7,10,14-19,21,23-24,26,28-29,47H,4-6,8-9,11-13,20,22,25,27,30-46H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,28-21-,29-26-.

What are the key properties of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate?

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate has a molecular weight of 779.20 g/mol, XLogP of 14.47, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate is sourced from PubChem (CID 138229400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).