[(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

C56H98O6 — CID 56939770

About [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

[(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 56939770) has the molecular formula C56H98O6 and a molecular weight of 867.39 g/mol. Its IUPAC name is [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 56939770
• Molecular Formula: C56H98O6
• Molecular Weight: 867.39 g/mol
• Exact Mass: 866.74
• IUPAC Name: [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,24-29,34,37,53H,4-15,17-18,20-23,30-33,35-36,38-52H2,1-3H3/b19-16-,27-24-,28-25-,29-26-,37-34-/t53-/m1/s1
• InChIKey: VVTZIOKMMYJHJV-SLHGFJMYSA-N
• XLogP: 17.26
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.39
LogP ≤ 5	17.26
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-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 56939770) is [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is VVTZIOKMMYJHJV-SLHGFJMYSA-N. The full InChI is InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,24-29,34,37,53H,4-15,17-18,20-23,30-33,35-36,38-52H2,1-3H3/b19-16-,27-24-,28-25-,29-26-,37-34-/t53-/m1/s1.

What are the key properties of [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

[(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 867.39 g/mol, XLogP of 17.26, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 56939770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).