[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C42H70O5 — CID 131801992

About [(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 131801992) has the molecular formula C42H70O5 and a molecular weight of 655.02 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 131801992
• Molecular Formula: C42H70O5
• Molecular Weight: 655.02 g/mol
• Exact Mass: 654.52
• IUPAC Name: [(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C42H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25,40,43H,3-4,6,8-10,12,15,18,21,24,26-39H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-20-,25-23-/t40-/m1/s1
• InChIKey: FPTODYGJSJXKCU-VVCAPVDDSA-N
• XLogP: 11.78
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.02
LogP ≤ 5	11.78
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)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 131801992) is [(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is FPTODYGJSJXKCU-VVCAPVDDSA-N. The full InChI is InChI=1S/C42H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25,40,43H,3-4,6,8-10,12,15,18,21,24,26-39H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-20-,25-23-/t40-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 655.02 g/mol, XLogP of 11.78, 33 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)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 131801992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).