[(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C39H62O5 — CID 131801865

About [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 131801865) has the molecular formula C39H62O5 and a molecular weight of 610.92 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 131801865
• Molecular Formula: C39H62O5
• Molecular Weight: 610.92 g/mol
• Exact Mass: 610.46
• IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCC/C=C\CCCCCCCC
• InChI: InChI=1S/C39H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24-25,27-28,30,37,40H,3-4,6,8-10,12,14-15,18,21,23,26,29,31-36H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,24-22-,27-25-,30-28-/t37-/m1/s1
• InChIKey: GDQAGTGWIBYTFP-KXEZJHCQSA-N
• XLogP: 10.39
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.92
LogP ≤ 5	10.39
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-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 131801865) is [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is GDQAGTGWIBYTFP-KXEZJHCQSA-N. The full InChI is InChI=1S/C39H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24-25,27-28,30,37,40H,3-4,6,8-10,12,14-15,18,21,23,26,29,31-36H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,24-22-,27-25-,30-28-/t37-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 610.92 g/mol, XLogP of 10.39, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 131801865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).