[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate

C49H84O5 — CID 134781400

About [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate

[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate (PubChem CID 134781400) has the molecular formula C49H84O5 and a molecular weight of 753.21 g/mol. Its IUPAC name is [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate
• PubChem CID: 134781400
• Molecular Formula: C49H84O5
• Molecular Weight: 753.21 g/mol
• Exact Mass: 752.63
• IUPAC Name: [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C49H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,28,32,34,47,50H,3-5,7,9-11,13,15-16,21-24,26-27,29-31,33,35-46H2,1-2H3/b8-6+,14-12+,19-17+,20-18+,28-25+,34-32+/t47-/m0/s1
• InChIKey: YIXVYSJFXRDGCI-CSONFTRSSA-N
• XLogP: 14.51
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.21
LogP ≤ 5	14.51
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)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate?

The IUPAC name of [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate (CID 134781400) is [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate?

The canonical SMILES for [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate?

The InChIKey is YIXVYSJFXRDGCI-CSONFTRSSA-N. The full InChI is InChI=1S/C49H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,28,32,34,47,50H,3-5,7,9-11,13,15-16,21-24,26-27,29-31,33,35-46H2,1-2H3/b8-6+,14-12+,19-17+,20-18+,28-25+,34-32+/t47-/m0/s1.

What are the key properties of [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate?

[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate has a molecular weight of 753.21 g/mol, XLogP of 14.51, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate is sourced from PubChem (CID 134781400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).