[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate

C61H116O6 — CID 131753366

About [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate

[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate (PubChem CID 131753366) has the molecular formula C61H116O6 and a molecular weight of 945.59 g/mol. Its IUPAC name is [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate
• PubChem CID: 131753366
• Molecular Formula: C61H116O6
• Molecular Weight: 945.59 g/mol
• Exact Mass: 944.88
• IUPAC Name: [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H116O6/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/h24,26,58H,4-23,25,27-57H2,1-3H3/b26-24-/t58-/m0/s1
• InChIKey: GRWUHEBMZXVSHT-QEMCYTAJSA-N
• XLogP: 20.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.59
LogP ≤ 5	20.11
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)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate?

The IUPAC name of [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate (CID 131753366) is [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate?

The canonical SMILES for [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate?

The InChIKey is GRWUHEBMZXVSHT-QEMCYTAJSA-N. The full InChI is InChI=1S/C61H116O6/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/h24,26,58H,4-23,25,27-57H2,1-3H3/b26-24-/t58-/m0/s1.

What are the key properties of [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate?

[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate has a molecular weight of 945.59 g/mol, XLogP of 20.11, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 131753366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).