[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

C48H82O5 — CID 138186555

About [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (PubChem CID 138186555) has the molecular formula C48H82O5 and a molecular weight of 739.18 g/mol. Its IUPAC name is [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

Molecular Properties

• Compound Name: [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• PubChem CID: 138186555
• Molecular Formula: C48H82O5
• Molecular Weight: 739.18 g/mol
• Exact Mass: 738.62
• IUPAC Name: [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C48H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,46,49H,3-4,6,8-10,12,15,18,21,25-45H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-20-,24-23-
• InChIKey: JLTJUJDMIGBYHG-TZMOUAQLSA-N
• XLogP: 14.12
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.18
LogP ≤ 5	14.12
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The IUPAC name of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (CID 138186555) is [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

What is the SMILES notation for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The canonical SMILES for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The InChIKey is JLTJUJDMIGBYHG-TZMOUAQLSA-N. The full InChI is InChI=1S/C48H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,46,49H,3-4,6,8-10,12,15,18,21,25-45H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-20-,24-23-.

What are the key properties of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate has a molecular weight of 739.18 g/mol, XLogP of 14.12, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is sourced from PubChem (CID 138186555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).