[2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate

C61H112O6 — CID 11193911

IUPAC[2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCC)(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C61H112O6/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(62)65-56-61(55-12-8-4,67-60(64)54-51-48-45-42-39-36-33-30-27-24-21-18-15-11-7-3)57-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-10-6-2/h28-33H,5-27,34-57H2,1-4H3/b31-28-,32-29+,33-30+
InChIKeyWQGSIXUICYLJGE-NAEKIHPQSA-N
MW941.56 g/mol
LogP19.66
Rot. Bonds53

About [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate

[2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate (PubChem CID 11193911) has the molecular formula C61H112O6 and a molecular weight of 941.56 g/mol. Its IUPAC name is [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate
PubChem CID11193911
Molecular FormulaC61H112O6
Molecular Weight941.56 g/mol
Exact Mass940.85
IUPAC Name[2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCC)(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C61H112O6/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(62)65-56-61(55-12-8-4,67-60(64)54-51-48-45-42-39-36-33-30-27-24-21-18-15-11-7-3)57-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-10-6-2/h28-33H,5-27,34-57H2,1-4H3/b31-28-,32-29+,33-30+
InChIKeyWQGSIXUICYLJGE-NAEKIHPQSA-N
XLogP19.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.56
LogP ≤ 519.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
CID 11342502
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate
CID 154338142
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
tert-butyl (Z)-triacont-21-enoate
CID 132563275
iodomethyl octadec-9-enoate
CID 175694552
2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
CID 54198409
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate (CID 11193911) is [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCC)(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate?
The InChIKey is WQGSIXUICYLJGE-NAEKIHPQSA-N. The full InChI is InChI=1S/C61H112O6/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(62)65-56-61(55-12-8-4,67-60(64)54-51-48-45-42-39-36-33-30-27-24-21-18-15-11-7-3)57-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-10-6-2/h28-33H,5-27,34-57H2,1-4H3/b31-28-,32-29+,33-30+.
What are the key properties of [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate?
[2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate has a molecular weight of 941.56 g/mol, XLogP of 19.66, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 11193911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).