[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate

C41H74O5 — CID 131801795

About [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate

[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate (PubChem CID 131801795) has the molecular formula C41H74O5 and a molecular weight of 647.04 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate
• PubChem CID: 131801795
• Molecular Formula: C41H74O5
• Molecular Weight: 647.04 g/mol
• Exact Mass: 646.55
• IUPAC Name: [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,39,42H,3-5,7,9-11,13,15-17,19-20,22-38H2,1-2H3/b8-6-,14-12-,21-18-/t39-/m0/s1
• InChIKey: CQVPPMRZUZNLCY-CVALLSOGSA-N
• XLogP: 12.06
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.04
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate (CID 131801795) is [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate?

The InChIKey is CQVPPMRZUZNLCY-CVALLSOGSA-N. The full InChI is InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,39,42H,3-5,7,9-11,13,15-17,19-20,22-38H2,1-2H3/b8-6-,14-12-,21-18-/t39-/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate?

[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate has a molecular weight of 647.04 g/mol, XLogP of 12.06, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate is sourced from PubChem (CID 131801795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).