[1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate

C35H62O5 — CID 134760253

About [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate

[1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate (PubChem CID 134760253) has the molecular formula C35H62O5 and a molecular weight of 562.88 g/mol. Its IUPAC name is [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate
• PubChem CID: 134760253
• Molecular Formula: C35H62O5
• Molecular Weight: 562.88 g/mol
• Exact Mass: 562.46
• IUPAC Name: [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,33,36H,3-4,6,8,10,12,14,16-32H2,1-2H3/b7-5+,11-9+,15-13+
• InChIKey: QCFAJKMGYBPTOK-LIDDAOQYSA-N
• XLogP: 9.72
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.88
LogP ≤ 5	9.72
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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate?

The IUPAC name of [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate (CID 134760253) is [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate?

The canonical SMILES for [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate?

The InChIKey is QCFAJKMGYBPTOK-LIDDAOQYSA-N. The full InChI is InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,33,36H,3-4,6,8,10,12,14,16-32H2,1-2H3/b7-5+,11-9+,15-13+.

What are the key properties of [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate?

[1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate has a molecular weight of 562.88 g/mol, XLogP of 9.72, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 134760253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).