[3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate

C57H90O6 — CID 134730106

About [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate

[3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 134730106) has the molecular formula C57H90O6 and a molecular weight of 871.34 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate
• PubChem CID: 134730106
• Molecular Formula: C57H90O6
• Molecular Weight: 871.34 g/mol
• Exact Mass: 870.67
• IUPAC Name: [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/C=C/C=C/CC
• InChI: InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7,9-10,12-13,15-16,18-19,21-22,24-30,33,35,54H,4-6,8,11,14,17,20,23,31-32,34,36-53H2,1-3H3/b10-7+,12-9+,16-13+,18-15+,22-19+,24-21+,26-25+,28-27+,30-29+,35-33+
• InChIKey: FNAIJXMAYMQHHC-FCTIUWEXSA-N
• XLogP: 16.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.34
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 134730106) is [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate is CC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/C=C/C=C/CC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?

The InChIKey is FNAIJXMAYMQHHC-FCTIUWEXSA-N. The full InChI is InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7,9-10,12-13,15-16,18-19,21-22,24-30,33,35,54H,4-6,8,11,14,17,20,23,31-32,34,36-53H2,1-3H3/b10-7+,12-9+,16-13+,18-15+,22-19+,24-21+,26-25+,28-27+,30-29+,35-33+.

What are the key properties of [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?

[3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 871.34 g/mol, XLogP of 16.53, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 134730106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).