[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C65H106O5 — CID 131765690

IUPAC[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H106O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,33-36,40-41,43-44,49-50,52-53,63H,4-6,8-9,11-15,18,21-24,27,30-32,37-39,42,45-48,51,54-62H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,52-49-,53-50-/t63-/m1/s1
InChIKeyLZIIYBKRUWDFGC-QXGZUXTBSA-N
MW967.56 g/mol
LogP19.90
Rot. Bonds51

About [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 131765690) has the molecular formula C65H106O5 and a molecular weight of 967.56 g/mol. Its IUPAC name is [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

Compound Name[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
PubChem CID131765690
Molecular FormulaC65H106O5
Molecular Weight967.56 g/mol
Exact Mass966.80
IUPAC Name[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H106O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,33-36,40-41,43-44,49-50,52-53,63H,4-6,8-9,11-15,18,21-24,27,30-32,37-39,42,45-48,51,54-62H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,52-49-,53-50-/t63-/m1/s1
InChIKeyLZIIYBKRUWDFGC-QXGZUXTBSA-N
XLogP19.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.56
LogP ≤ 519.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The IUPAC name of [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 131765690) is [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.
What is the SMILES notation for [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The canonical SMILES for [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The InChIKey is LZIIYBKRUWDFGC-QXGZUXTBSA-N. The full InChI is InChI=1S/C65H106O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,33-36,40-41,43-44,49-50,52-53,63H,4-6,8-9,11-15,18,21-24,27,30-32,37-39,42,45-48,51,54-62H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,52-49-,53-50-/t63-/m1/s1.
What are the key properties of [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 967.56 g/mol, XLogP of 19.90, 51 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 131765690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).