[2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C56H98O6 — CID 138258114

About [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138258114) has the molecular formula C56H98O6 and a molecular weight of 867.39 g/mol. Its IUPAC name is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138258114
• Molecular Formula: C56H98O6
• Molecular Weight: 867.39 g/mol
• Exact Mass: 866.74
• IUPAC Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,21,24,26-27,29,33,53H,4-14,17,20,22-23,25,28,30-32,34-52H2,1-3H3/b18-15-,19-16-,26-24-,29-27-,33-21-
• InChIKey: RZMTUIAYZPKWLT-GWKGWJDXSA-N
• XLogP: 17.26
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.39
LogP ≤ 5	17.26
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-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138258114) is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is RZMTUIAYZPKWLT-GWKGWJDXSA-N. The full InChI is InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,21,24,26-27,29,33,53H,4-14,17,20,22-23,25,28,30-32,34-52H2,1-3H3/b18-15-,19-16-,26-24-,29-27-,33-21-.

What are the key properties of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 867.39 g/mol, XLogP of 17.26, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138258114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).