[3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate

C48H88O6 — CID 138154031

About [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate

[3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate (PubChem CID 138154031) has the molecular formula C48H88O6 and a molecular weight of 761.23 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate
• PubChem CID: 138154031
• Molecular Formula: C48H88O6
• Molecular Weight: 761.23 g/mol
• Exact Mass: 760.66
• IUPAC Name: [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate
• SMILES: CCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H88O6/c1-4-7-10-13-16-19-21-23-25-26-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h24,27,33,36,45H,4-23,25-26,28-32,34-35,37-44H2,1-3H3/b27-24-,36-33-
• InChIKey: FOISIYFNOVRFEG-QNOBJUPTSA-N
• XLogP: 14.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.23
LogP ≤ 5	14.81
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-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate?

The IUPAC name of [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate (CID 138154031) is [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate is CCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate?

The InChIKey is FOISIYFNOVRFEG-QNOBJUPTSA-N. The full InChI is InChI=1S/C48H88O6/c1-4-7-10-13-16-19-21-23-25-26-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h24,27,33,36,45H,4-23,25-26,28-32,34-35,37-44H2,1-3H3/b27-24-,36-33-.

What are the key properties of [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate?

[3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate has a molecular weight of 761.23 g/mol, XLogP of 14.81, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] heptadecanoate is sourced from PubChem (CID 138154031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).