[3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate

C48H84O6 — CID 138156434

About [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate

[3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate (PubChem CID 138156434) has the molecular formula C48H84O6 and a molecular weight of 757.19 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate
• PubChem CID: 138156434
• Molecular Formula: C48H84O6
• Molecular Weight: 757.19 g/mol
• Exact Mass: 756.63
• IUPAC Name: [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C48H84O6/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/h7,10,16,19,23-25,27,45H,4-6,8-9,11-15,17-18,20-22,26,28-44H2,1-3H3/b10-7-,19-16-,25-23-,27-24-
• InChIKey: FVZHCAOOYCKGCO-DXQJGNTPSA-N
• XLogP: 14.36
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.19
LogP ≤ 5	14.36
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-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The IUPAC name of [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate (CID 138156434) is [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The InChIKey is FVZHCAOOYCKGCO-DXQJGNTPSA-N. The full InChI is InChI=1S/C48H84O6/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/h7,10,16,19,23-25,27,45H,4-6,8-9,11-15,17-18,20-22,26,28-44H2,1-3H3/b10-7-,19-16-,25-23-,27-24-.

What are the key properties of [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

[3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate has a molecular weight of 757.19 g/mol, XLogP of 14.36, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate is sourced from PubChem (CID 138156434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).