[2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate

C53H98O6 — CID 138281403

About [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate

[2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate (PubChem CID 138281403) has the molecular formula C53H98O6 and a molecular weight of 831.36 g/mol. Its IUPAC name is [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate
• PubChem CID: 138281403
• Molecular Formula: C53H98O6
• Molecular Weight: 831.36 g/mol
• Exact Mass: 830.74
• IUPAC Name: [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h15,18,21,30,50H,4-14,16-17,19-20,22-29,31-49H2,1-3H3/b18-15-,30-21-
• InChIKey: VNDFIKYNKXUKDZ-GMYUFONGSA-N
• XLogP: 16.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.36
LogP ≤ 5	16.76
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

The IUPAC name of [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate (CID 138281403) is [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate is CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

The InChIKey is VNDFIKYNKXUKDZ-GMYUFONGSA-N. The full InChI is InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h15,18,21,30,50H,4-14,16-17,19-20,22-29,31-49H2,1-3H3/b18-15-,30-21-.

What are the key properties of [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

[2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate has a molecular weight of 831.36 g/mol, XLogP of 16.76, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-pentadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138281403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).