[(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate

C61H112O6 — CID 56936659

About [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate

[(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 56936659) has the molecular formula C61H112O6 and a molecular weight of 941.56 g/mol. Its IUPAC name is [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 56936659
• Molecular Formula: C61H112O6
• Molecular Weight: 941.56 g/mol
• Exact Mass: 940.85
• IUPAC Name: [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,28-31,58H,4-14,16-17,19-27,32-57H2,1-3H3/b18-15-,30-28-,31-29-/t58-/m1/s1
• InChIKey: WAGUIIIKODKIHY-DSWHWBGYSA-N
• XLogP: 19.66
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.56
LogP ≤ 5	19.66
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate (CID 56936659) is [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is WAGUIIIKODKIHY-DSWHWBGYSA-N. The full InChI is InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,28-31,58H,4-14,16-17,19-27,32-57H2,1-3H3/b18-15-,30-28-,31-29-/t58-/m1/s1.

What are the key properties of [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

[(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 941.56 g/mol, XLogP of 19.66, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 56936659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).