[(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C55H98O6 — CID 56939202

About [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 56939202) has the molecular formula C55H98O6 and a molecular weight of 855.38 g/mol. Its IUPAC name is [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 56939202
• Molecular Formula: C55H98O6
• Molecular Weight: 855.38 g/mol
• Exact Mass: 854.74
• IUPAC Name: [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27,29,31,52H,4-15,17,20,22-24,26,28,30,32-51H2,1-3H3/b19-16-,21-18-,27-25-,31-29-/t52-/m1/s1
• InChIKey: WBELVXVLUWZPON-FCCPHPTQSA-N
• XLogP: 17.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.38
LogP ≤ 5	17.09
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)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 56939202) is [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is WBELVXVLUWZPON-FCCPHPTQSA-N. The full InChI is InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27,29,31,52H,4-15,17,20,22-24,26,28,30,32-51H2,1-3H3/b19-16-,21-18-,27-25-,31-29-/t52-/m1/s1.

What are the key properties of [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 855.38 g/mol, XLogP of 17.09, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 56939202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).