5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid

C26H34O6 — CID 123528312

IUPAC5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC/C=C/C(=O)OC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C26H34O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)32-26(31)23(27)21-22-24(28)29/h3-4,6-7,9-10,12-13,15-16,19-20H,2,5,8,11,14,17-18,21-22H2,1H3,(H,28,29)/b4-3?,7-6?,10-9?,13-12?,16-15?,20-19+
InChIKeyYRZBBBBWKKLZFL-WGHDAIOOSA-N
MW442.55 g/mol
LogP5.58
Rot. Bonds17

About 5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid

5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid (PubChem CID 123528312) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid.

Molecular Properties

Compound Name5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid
PubChem CID123528312
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC/C=C/C(=O)OC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C26H34O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)32-26(31)23(27)21-22-24(28)29/h3-4,6-7,9-10,12-13,15-16,19-20H,2,5,8,11,14,17-18,21-22H2,1H3,(H,28,29)/b4-3?,7-6?,10-9?,13-12?,16-15?,20-19+
InChIKeyYRZBBBBWKKLZFL-WGHDAIOOSA-N
XLogP5.58
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoic acid
CID 5282849
(4E,8E,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid
CID 131751278
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679
(4E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 132895583
(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 13034934
(4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122651975
(5Z,8Z,11Z)-tetradeca-5,8,11-trienoic acid
CID 118863896

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid?
The IUPAC name of 5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid (CID 123528312) is 5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid.
What is the SMILES notation for 5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid?
The canonical SMILES for 5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid is CCC=CCC=CCC=CCC=CCC=CCC/C=C/C(=O)OC(=O)C(=O)CCC(=O)O.
What is the InChIKey of 5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid?
The InChIKey is YRZBBBBWKKLZFL-WGHDAIOOSA-N. The full InChI is InChI=1S/C26H34O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)32-26(31)23(27)21-22-24(28)29/h3-4,6-7,9-10,12-13,15-16,19-20H,2,5,8,11,14,17-18,21-22H2,1H3,(H,28,29)/b4-3?,7-6?,10-9?,13-12?,16-15?,20-19+.
What are the key properties of 5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid?
5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid has a molecular weight of 442.55 g/mol, XLogP of 5.58, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-henicosa-2,6,9,12,15,18-hexaenoyl]oxy-4,5-dioxopentanoic acid is sourced from PubChem (CID 123528312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).