[1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate

C42H72O5 — CID 134746145

About [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate

[1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate (PubChem CID 134746145) has the molecular formula C42H72O5 and a molecular weight of 657.03 g/mol. Its IUPAC name is [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate.

Molecular Properties

• Compound Name: [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate
• PubChem CID: 134746145
• Molecular Formula: C42H72O5
• Molecular Weight: 657.03 g/mol
• Exact Mass: 656.54
• IUPAC Name: [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCCC
• InChI: InChI=1S/C42H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h6,8,10,12-18,40,43H,3-5,7,9,11,19-39H2,1-2H3/b8-6+,12-10+,15-13+,16-14+,18-17+
• InChIKey: LDPMRNGLUGUGOQ-IUFFZYOLSA-N
• XLogP: 12.01
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.03
LogP ≤ 5	12.01
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] (14E,16E)-tricosa-14,16-dienoate?

The IUPAC name of [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate (CID 134746145) is [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate.

What is the SMILES notation for [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate?

The canonical SMILES for [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCCC.

What is the InChIKey of [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate?

The InChIKey is LDPMRNGLUGUGOQ-IUFFZYOLSA-N. The full InChI is InChI=1S/C42H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h6,8,10,12-18,40,43H,3-5,7,9,11,19-39H2,1-2H3/b8-6+,12-10+,15-13+,16-14+,18-17+.

What are the key properties of [1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate?

[1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate has a molecular weight of 657.03 g/mol, XLogP of 12.01, 34 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] (14E,16E)-tricosa-14,16-dienoate is sourced from PubChem (CID 134746145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).