[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate

C50H80O10 — CID 134718546

About [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate (PubChem CID 134718546) has the molecular formula C50H80O10 and a molecular weight of 841.18 g/mol. Its IUPAC name is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate.

Molecular Properties

• Compound Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate
• PubChem CID: 134718546
• Molecular Formula: C50H80O10
• Molecular Weight: 841.18 g/mol
• Exact Mass: 840.58
• IUPAC Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OCC(CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C50H80O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,26-29,33,35,43-44,47-51,54-56H,3-4,6,8-10,12,14-16,19,22,25,30-32,34,36-42H2,1-2H3/b7-5+,13-11+,18-17+,21-20+,24-23+,28-27+,29-26+,35-33+/t43?,44-,47+,48?,49?,50-/m0/s1
• InChIKey: AKXJGXFIFSAYSS-BRIYNKGSSA-N
• XLogP: 9.94
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.18
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate?

The IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate (CID 134718546) is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate.

What is the SMILES notation for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate?

The canonical SMILES for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OCC(CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate?

The InChIKey is AKXJGXFIFSAYSS-BRIYNKGSSA-N. The full InChI is InChI=1S/C50H80O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,26-29,33,35,43-44,47-51,54-56H,3-4,6,8-10,12,14-16,19,22,25,30-32,34,36-42H2,1-2H3/b7-5+,13-11+,18-17+,21-20+,24-23+,28-27+,29-26+,35-33+/t43?,44-,47+,48?,49?,50-/m0/s1.

What are the key properties of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate?

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate has a molecular weight of 841.18 g/mol, XLogP of 9.94, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoate is sourced from PubChem (CID 134718546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).