[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

C38H64O5 — CID 134747242

About [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (PubChem CID 134747242) has the molecular formula C38H64O5 and a molecular weight of 600.93 g/mol. Its IUPAC name is [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 134747242
• Molecular Formula: C38H64O5
• Molecular Weight: 600.93 g/mol
• Exact Mass: 600.48
• IUPAC Name: [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCCCCC
• InChI: InChI=1S/C38H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,23,25,36,39H,3-4,6,8-10,12,14-15,20-22,24,26-35H2,1-2H3/b7-5+,13-11+,18-16+,19-17+,25-23+/t36-/m0/s1
• InChIKey: LNCZNZODPZWOAC-LOPDBLRQSA-N
• XLogP: 10.45
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.93
LogP ≤ 5	10.45
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-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (CID 134747242) is [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCCCCC.

What is the InChIKey of [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is LNCZNZODPZWOAC-LOPDBLRQSA-N. The full InChI is InChI=1S/C38H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,23,25,36,39H,3-4,6,8-10,12,14-15,20-22,24,26-35H2,1-2H3/b7-5+,13-11+,18-16+,19-17+,25-23+/t36-/m0/s1.

What are the key properties of [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 600.93 g/mol, XLogP of 10.45, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 134747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).