[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate

C44H78O6 — CID 138164458

About [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate

[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate (PubChem CID 138164458) has the molecular formula C44H78O6 and a molecular weight of 703.10 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate
• PubChem CID: 138164458
• Molecular Formula: C44H78O6
• Molecular Weight: 703.10 g/mol
• Exact Mass: 702.58
• IUPAC Name: [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H78O6/c1-4-7-10-13-16-19-20-21-22-23-26-28-31-34-37-43(46)49-40-41(50-44(47)38-35-32-29-25-18-15-12-9-6-3)39-48-42(45)36-33-30-27-24-17-14-11-8-5-2/h9,12,18,25,32,35,41H,4-8,10-11,13-17,19-24,26-31,33-34,36-40H2,1-3H3/b12-9-,25-18-,35-32-
• InChIKey: GUZAELHQIJXBNE-SABYBKLFSA-N
• XLogP: 13.03
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.10
LogP ≤ 5	13.03
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 [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate?

The IUPAC name of [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate (CID 138164458) is [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate is CC/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate?

The InChIKey is GUZAELHQIJXBNE-SABYBKLFSA-N. The full InChI is InChI=1S/C44H78O6/c1-4-7-10-13-16-19-20-21-22-23-26-28-31-34-37-43(46)49-40-41(50-44(47)38-35-32-29-25-18-15-12-9-6-3)39-48-42(45)36-33-30-27-24-17-14-11-8-5-2/h9,12,18,25,32,35,41H,4-8,10-11,13-17,19-24,26-31,33-34,36-40H2,1-3H3/b12-9-,25-18-,35-32-.

What are the key properties of [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate?

[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate has a molecular weight of 703.10 g/mol, XLogP of 13.03, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate is sourced from PubChem (CID 138164458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).