[1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C49H84O5 — CID 138235401

About [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 138235401) has the molecular formula C49H84O5 and a molecular weight of 753.21 g/mol. Its IUPAC name is [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 138235401
• Molecular Formula: C49H84O5
• Molecular Weight: 753.21 g/mol
• Exact Mass: 752.63
• IUPAC Name: [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C49H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22-23,47,50H,3-4,6,8-10,15-16,21,24-46H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,23-22-
• InChIKey: PHNSJNBZXPEJEL-DYTQRSFTSA-N
• XLogP: 14.51
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.21
LogP ≤ 5	14.51
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 [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 138235401) is [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is PHNSJNBZXPEJEL-DYTQRSFTSA-N. The full InChI is InChI=1S/C49H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22-23,47,50H,3-4,6,8-10,15-16,21,24-46H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,23-22-.

What are the key properties of [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 753.21 g/mol, XLogP of 14.51, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 138235401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).