1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate

C62H106O6 — CID 102162843

About 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate

1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate (PubChem CID 102162843) has the molecular formula C62H106O6 and a molecular weight of 947.52 g/mol. Its IUPAC name is 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate.

Molecular Properties

• Compound Name: 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate
• PubChem CID: 102162843
• Molecular Formula: C62H106O6
• Molecular Weight: 947.52 g/mol
• Exact Mass: 946.80
• IUPAC Name: 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C=C\C(CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)C1CC=CC1
• InChI: InChI=1S/C62H106O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-38-43-52-60(63)66-55-59(56-67-61(64)53-44-39-34-31-29-27-25-23-21-19-17-14-11-8-5-2)68-62(65)54-45-40-35-37-42-49-57(58-50-46-47-51-58)48-41-36-32-15-12-9-6-3/h9,12,22-25,32,36,41,46-48,57-59H,4-8,10-11,13-21,26-31,33-35,37-40,42-45,49-56H2,1-3H3/b12-9-,24-22-,25-23-,36-32-,48-41+
• InChIKey: CTOYCKCEOMMRGD-OENXGJNRSA-N
• XLogP: 18.84
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.52
LogP ≤ 5	18.84
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 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate?

The IUPAC name of 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate (CID 102162843) is 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate.

What is the SMILES notation for 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate?

The canonical SMILES for 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate is CC/C=C\C/C=C\C=C\C(CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)C1CC=CC1.

What is the InChIKey of 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate?

The InChIKey is CTOYCKCEOMMRGD-OENXGJNRSA-N. The full InChI is InChI=1S/C62H106O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-38-43-52-60(63)66-55-59(56-67-61(64)53-44-39-34-31-29-27-25-23-21-19-17-14-11-8-5-2)68-62(65)54-45-40-35-37-42-49-57(58-50-46-47-51-58)48-41-36-32-15-12-9-6-3/h9,12,22-25,32,36,41,46-48,57-59H,4-8,10-11,13-21,26-31,33-35,37-40,42-45,49-56H2,1-3H3/b12-9-,24-22-,25-23-,36-32-,48-41+.

What are the key properties of 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate?

1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate has a molecular weight of 947.52 g/mol, XLogP of 18.84, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (10E,12Z,15Z)-9-cyclopent-3-en-1-yloctadeca-10,12,15-trienoate is sourced from PubChem (CID 102162843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).