tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate

C46H66O3 — CID 154134674

IUPACtricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C46H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45(47)49-46(48)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3
InChIKeyNJJBCUBZPPZCIF-UHFFFAOYSA-N
MW667.03 g/mol
LogP13.79
Rot. Bonds30

About tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate

tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate (PubChem CID 154134674) has the molecular formula C46H66O3 and a molecular weight of 667.03 g/mol. Its IUPAC name is tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate.

Molecular Properties

Compound Nametricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
PubChem CID154134674
Molecular FormulaC46H66O3
Molecular Weight667.03 g/mol
Exact Mass666.50
IUPAC Nametricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C46H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45(47)49-46(48)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3
InChIKeyNJJBCUBZPPZCIF-UHFFFAOYSA-N
XLogP13.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.03
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241520
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate
CID 174823698
carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 174605194
[(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241615
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
[2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium
CID 118562748
methyl dodeca-6,9-dienoate
CID 123311078

Frequently Asked Questions

What is the IUPAC name of tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate?
The IUPAC name of tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate (CID 154134674) is tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate.
What is the SMILES notation for tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate?
The canonical SMILES for tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC=CCC.
What is the InChIKey of tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate?
The InChIKey is NJJBCUBZPPZCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45(47)49-46(48)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3.
What are the key properties of tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate?
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate has a molecular weight of 667.03 g/mol, XLogP of 13.79, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate is sourced from PubChem (CID 154134674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).