[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

C48H82O6 — CID 138172875

About [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138172875) has the molecular formula C48H82O6 and a molecular weight of 755.18 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138172875
• Molecular Formula: C48H82O6
• Molecular Weight: 755.18 g/mol
• Exact Mass: 754.61
• IUPAC Name: [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C48H82O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-30-32-35-38-41-47(50)53-44-45(54-48(51)42-39-36-33-29-18-15-12-9-6-3)43-52-46(49)40-37-34-31-28-17-14-11-8-5-2/h9,12,18,22-25,29,36,39,45H,4-8,10-11,13-17,19-21,26-28,30-35,37-38,40-44H2,1-3H3/b12-9-,23-22-,25-24-,29-18-,39-36-
• InChIKey: HVGMZVOFOCALTB-SLGXQZOXSA-N
• XLogP: 14.14
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.18
LogP ≤ 5	14.14
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 [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138172875) is [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is CC/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is HVGMZVOFOCALTB-SLGXQZOXSA-N. The full InChI is InChI=1S/C48H82O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-30-32-35-38-41-47(50)53-44-45(54-48(51)42-39-36-33-29-18-15-12-9-6-3)43-52-46(49)40-37-34-31-28-17-14-11-8-5-2/h9,12,18,22-25,29,36,39,45H,4-8,10-11,13-17,19-21,26-28,30-35,37-38,40-44H2,1-3H3/b12-9-,23-22-,25-24-,29-18-,39-36-.

What are the key properties of [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 755.18 g/mol, XLogP of 14.14, 39 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] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138172875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).