[(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate

C68H130O6 — CID 134753931

About [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate

[(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate (PubChem CID 134753931) has the molecular formula C68H130O6 and a molecular weight of 1043.78 g/mol. Its IUPAC name is [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate
• PubChem CID: 134753931
• Molecular Formula: C68H130O6
• Molecular Weight: 1043.78 g/mol
• Exact Mass: 1042.99
• IUPAC Name: [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,65H,4-24,26-27,29-64H2,1-3H3/b28-25+/t65-/m1/s1
• InChIKey: NWIMRICTUGZBLO-NDWQRABNSA-N
• XLogP: 22.84
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.78
LogP ≤ 5	22.84
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 [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate (CID 134753931) is [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate?

The InChIKey is NWIMRICTUGZBLO-NDWQRABNSA-N. The full InChI is InChI=1S/C68H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,65H,4-24,26-27,29-64H2,1-3H3/b28-25+/t65-/m1/s1.

What are the key properties of [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate?

[(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate has a molecular weight of 1043.78 g/mol, XLogP of 22.84, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 134753931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).