[1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate

C55H96O6 — CID 138288026

About [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate

[1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate (PubChem CID 138288026) has the molecular formula C55H96O6 and a molecular weight of 853.37 g/mol. Its IUPAC name is [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate
• PubChem CID: 138288026
• Molecular Formula: C55H96O6
• Molecular Weight: 853.37 g/mol
• Exact Mass: 852.72
• IUPAC Name: [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,21,26-30,32-33,52H,4-14,16-17,19-20,22-25,31,34-51H2,1-3H3/b18-15-,28-26-,29-27-,32-21-,33-30-
• InChIKey: WHVNBHGHWWNGQE-VJKWYPSSSA-N
• XLogP: 16.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.37
LogP ≤ 5	16.87
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-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The IUPAC name of [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate (CID 138288026) is [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The canonical SMILES for [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate is CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The InChIKey is WHVNBHGHWWNGQE-VJKWYPSSSA-N. The full InChI is InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,21,26-30,32-33,52H,4-14,16-17,19-20,22-25,31,34-51H2,1-3H3/b18-15-,28-26-,29-27-,32-21-,33-30-.

What are the key properties of [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

[1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate has a molecular weight of 853.37 g/mol, XLogP of 16.87, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 138288026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).