[2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C48H84O6 — CID 134254946

About [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 134254946) has the molecular formula C48H84O6 and a molecular weight of 757.19 g/mol. Its IUPAC name is [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 134254946
• Molecular Formula: C48H84O6
• Molecular Weight: 757.19 g/mol
• Exact Mass: 756.63
• IUPAC Name: [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)C(C)(CC)CCC
• InChI: InChI=1S/C48H84O6/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(49)52-41-44(43-54-47(51)48(5,9-4)40-8-3)42-53-46(50)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h16-19,22-25,44H,6-15,20-21,26-43H2,1-5H3/b18-16-,19-17-,24-22-,25-23-
• InChIKey: XVIXRNHFXKFZQA-HBZIWDQGSA-N
• XLogP: 14.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.19
LogP ≤ 5	14.08
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-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 134254946) is [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)C(C)(CC)CCC.

What is the InChIKey of [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is XVIXRNHFXKFZQA-HBZIWDQGSA-N. The full InChI is InChI=1S/C48H84O6/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(49)52-41-44(43-54-47(51)48(5,9-4)40-8-3)42-53-46(50)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h16-19,22-25,44H,6-15,20-21,26-43H2,1-5H3/b18-16-,19-17-,24-22-,25-23-.

What are the key properties of [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 757.19 g/mol, XLogP of 14.08, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 134254946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).