[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

C43H72O5 — CID 134763483

About [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (PubChem CID 134763483) has the molecular formula C43H72O5 and a molecular weight of 669.04 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 134763483
• Molecular Formula: C43H72O5
• Molecular Weight: 669.04 g/mol
• Exact Mass: 668.54
• IUPAC Name: [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,41,44H,3-10,15-16,20,24-25,27,29-40H2,1-2H3/b13-11+,14-12+,19-17+,22-21+,23-18+,28-26+/t41-/m0/s1
• InChIKey: REWOPMLGNOGDCI-SZIMENGISA-N
• XLogP: 12.17
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.04
LogP ≤ 5	12.17
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)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (CID 134763483) is [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The InChIKey is REWOPMLGNOGDCI-SZIMENGISA-N. The full InChI is InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,41,44H,3-10,15-16,20,24-25,27,29-40H2,1-2H3/b13-11+,14-12+,19-17+,22-21+,23-18+,28-26+/t41-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate has a molecular weight of 669.04 g/mol, XLogP of 12.17, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 134763483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).