[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate

C40H60O5 — CID 134723293

About [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate

[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 134723293) has the molecular formula C40H60O5 and a molecular weight of 620.92 g/mol. Its IUPAC name is [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 134723293
• Molecular Formula: C40H60O5
• Molecular Weight: 620.92 g/mol
• Exact Mass: 620.44
• IUPAC Name: [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/C=C/CCC
• InChI: InChI=1S/C40H60O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h6-22,24,38,41H,3-5,23,25-37H2,1-2H3/b8-6+,9-7+,12-10+,13-11+,16-14+,17-15+,19-18+,21-20+,24-22+
• InChIKey: CCEHLJVDBJZQPJ-BMXGUQPESA-N
• XLogP: 10.33
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.92
LogP ≤ 5	10.33
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate (CID 134723293) is [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/C=C/CCC.

What is the InChIKey of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is CCEHLJVDBJZQPJ-BMXGUQPESA-N. The full InChI is InChI=1S/C40H60O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h6-22,24,38,41H,3-5,23,25-37H2,1-2H3/b8-6+,9-7+,12-10+,13-11+,16-14+,17-15+,19-18+,21-20+,24-22+.

What are the key properties of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 620.92 g/mol, XLogP of 10.33, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 134723293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).