[1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate

C38H60O5 — CID 134758319

About [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate

[1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 134758319) has the molecular formula C38H60O5 and a molecular weight of 596.89 g/mol. Its IUPAC name is [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 134758319
• Molecular Formula: C38H60O5
• Molecular Weight: 596.89 g/mol
• Exact Mass: 596.44
• IUPAC Name: [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CO)COC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C38H60O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-23,26-29,36,39H,3-4,6,8-10,12,14-16,19,24-25,30-35H2,1-2H3/b7-5+,13-11+,18-17+,22-20+,23-21+,28-26+,29-27+
• InChIKey: PKTHUVQDRHGKMO-JNLGTQHESA-N
• XLogP: 10.00
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.89
LogP ≤ 5	10.00
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate (CID 134758319) is [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CO)COC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate?

The InChIKey is PKTHUVQDRHGKMO-JNLGTQHESA-N. The full InChI is InChI=1S/C38H60O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-23,26-29,36,39H,3-4,6,8-10,12,14-16,19,24-25,30-35H2,1-2H3/b7-5+,13-11+,18-17+,22-20+,23-21+,28-26+,29-27+.

What are the key properties of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate?

[1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate has a molecular weight of 596.89 g/mol, XLogP of 10.00, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134758319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).