[(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C35H58O5 — CID 131801861

About [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

[(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 131801861) has the molecular formula C35H58O5 and a molecular weight of 558.84 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 131801861
• Molecular Formula: C35H58O5
• Molecular Weight: 558.84 g/mol
• Exact Mass: 558.43
• IUPAC Name: [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\CCCCCCCC
• InChI: InChI=1S/C35H58O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-32-33(36)31-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20-23,33,36H,3-4,6,8-10,12,14-15,18-19,24-32H2,1-2H3/b7-5-,13-11-,17-16-,22-20-,23-21-/t33-/m1/s1
• InChIKey: JXOBLOUJGKKGGQ-BSXPULOESA-N
• XLogP: 9.28
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.84
LogP ≤ 5	9.28
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 [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 131801861) is [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is JXOBLOUJGKKGGQ-BSXPULOESA-N. The full InChI is InChI=1S/C35H58O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-32-33(36)31-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20-23,33,36H,3-4,6,8-10,12,14-15,18-19,24-32H2,1-2H3/b7-5-,13-11-,17-16-,22-20-,23-21-/t33-/m1/s1.

What are the key properties of [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

[(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 558.84 g/mol, XLogP of 9.28, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 131801861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).