[1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate

C40H66O5 — CID 134756095

About [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate

[1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate (PubChem CID 134756095) has the molecular formula C40H66O5 and a molecular weight of 626.96 g/mol. Its IUPAC name is [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate.

Molecular Properties

• Compound Name: [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate
• PubChem CID: 134756095
• Molecular Formula: C40H66O5
• Molecular Weight: 626.96 g/mol
• Exact Mass: 626.49
• IUPAC Name: [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C40H66O5/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/h6,8,10,12,14,16,20-22,24,26,28,38,41H,3-5,7,9,11,13,15,17-19,23,25,27,29-37H2,1-2H3/b8-6+,12-10+,16-14+,21-20+,24-22+,28-26+
• InChIKey: OQQFEOGJTYZECV-ZFERJAOQSA-N
• XLogP: 11.00
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.96
LogP ≤ 5	11.00
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate?

The IUPAC name of [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate (CID 134756095) is [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate.

What is the SMILES notation for [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate?

The canonical SMILES for [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC.

What is the InChIKey of [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate?

The InChIKey is OQQFEOGJTYZECV-ZFERJAOQSA-N. The full InChI is InChI=1S/C40H66O5/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/h6,8,10,12,14,16,20-22,24,26,28,38,41H,3-5,7,9,11,13,15,17-19,23,25,27,29-37H2,1-2H3/b8-6+,12-10+,16-14+,21-20+,24-22+,28-26+.

What are the key properties of [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate?

[1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate has a molecular weight of 626.96 g/mol, XLogP of 11.00, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate is sourced from PubChem (CID 134756095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).