(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate

C54H94O6 — CID 165278831

About (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate

(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate (PubChem CID 165278831) has the molecular formula C54H94O6 and a molecular weight of 839.34 g/mol. Its IUPAC name is (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate.

Molecular Properties

• Compound Name: (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate
• PubChem CID: 165278831
• Molecular Formula: C54H94O6
• Molecular Weight: 839.34 g/mol
• Exact Mass: 838.71
• IUPAC Name: (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,32,35,41,44,51H,4-6,8-9,11-15,17-18,20-24,26,28-31,33-34,36-40,42-43,45-50H2,1-3H3/b10-7-,19-16-,27-25-,35-32-,44-41-
• InChIKey: QAPZEPJWPGXEGR-YVFUOKHZSA-N
• XLogP: 16.48
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.34
LogP ≤ 5	16.48
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'}

Frequently Asked Questions

What is the IUPAC name of (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate?

The IUPAC name of (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate (CID 165278831) is (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate.

What is the SMILES notation for (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate?

The canonical SMILES for (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate?

The InChIKey is QAPZEPJWPGXEGR-YVFUOKHZSA-N. The full InChI is InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,32,35,41,44,51H,4-6,8-9,11-15,17-18,20-24,26,28-31,33-34,36-40,42-43,45-50H2,1-3H3/b10-7-,19-16-,27-25-,35-32-,44-41-.

What are the key properties of (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate?

(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate has a molecular weight of 839.34 g/mol, XLogP of 16.48, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate is sourced from PubChem (CID 165278831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).