[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

C53H96O6 — CID 138278791

About [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (PubChem CID 138278791) has the molecular formula C53H96O6 and a molecular weight of 829.34 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• PubChem CID: 138278791
• Molecular Formula: C53H96O6
• Molecular Weight: 829.34 g/mol
• Exact Mass: 828.72
• IUPAC Name: [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-25-23-20-17-14-11-8-5-2/h15,18,26-27,29,31,50H,4-14,16-17,19-25,28,30,32-49H2,1-3H3/b18-15-,27-26-,31-29-
• InChIKey: VFFVEYBGUWRXTL-LAHIIYPWSA-N
• XLogP: 16.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.34
LogP ≤ 5	16.54
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-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (CID 138278791) is [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The InChIKey is VFFVEYBGUWRXTL-LAHIIYPWSA-N. The full InChI is InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-25-23-20-17-14-11-8-5-2/h15,18,26-27,29,31,50H,4-14,16-17,19-25,28,30,32-49H2,1-3H3/b18-15-,27-26-,31-29-.

What are the key properties of [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate has a molecular weight of 829.34 g/mol, XLogP of 16.54, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is sourced from PubChem (CID 138278791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).