[2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate

C63H118O6 — CID 138248136

About [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate

[2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate (PubChem CID 138248136) has the molecular formula C63H118O6 and a molecular weight of 971.63 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate
• PubChem CID: 138248136
• Molecular Formula: C63H118O6
• Molecular Weight: 971.63 g/mol
• Exact Mass: 970.89
• IUPAC Name: [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,24,27,60H,4-17,19-20,22-23,25-26,28-59H2,1-3H3/b21-18-,27-24-
• InChIKey: QVCLNGVMKFJZTF-KLUMMZMFSA-N
• XLogP: 20.66
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.63
LogP ≤ 5	20.66
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate?

The IUPAC name of [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate (CID 138248136) is [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate is CCCCC/C=C\C=C/CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate?

The InChIKey is QVCLNGVMKFJZTF-KLUMMZMFSA-N. The full InChI is InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,24,27,60H,4-17,19-20,22-23,25-26,28-59H2,1-3H3/b21-18-,27-24-.

What are the key properties of [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate?

[2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate has a molecular weight of 971.63 g/mol, XLogP of 20.66, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138248136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).