5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid

C28H42O4 — CID 138227604

IUPAC5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C)CCCC(=O)O
InChIInChI=1S/C28H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28(31)32-26(2)23-22-24-27(29)30/h4-5,7-8,10-11,13-14,16-17,19-20,26H,3,6,9,12,15,18,21-25H2,1-2H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyOJGDFGMQGYZEHC-JDPCYWKWSA-N
MW442.64 g/mol
LogP7.65
Rot. Bonds19

About 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid

5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid (PubChem CID 138227604) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid.

Molecular Properties

Compound Name5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid
PubChem CID138227604
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C)CCCC(=O)O
InChIInChI=1S/C28H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28(31)32-26(2)23-22-24-27(29)30/h4-5,7-8,10-11,13-14,16-17,19-20,26H,3,6,9,12,15,18,21-25H2,1-2H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyOJGDFGMQGYZEHC-JDPCYWKWSA-N
XLogP7.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid with MolForge

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Related Compounds

14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid
CID 134748574
5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid
CID 134748611
(7Z,10Z,13Z,16Z,19Z)-6-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid
CID 138224404
18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid
CID 134775716
21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134726557
10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid
CID 134786007
11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid
CID 134758426
6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadecanoic acid
CID 134728178
10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid
CID 134761614
7-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid
CID 134741217
12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid
CID 134725433
12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid
CID 134733155

Frequently Asked Questions

What is the IUPAC name of 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid?
The IUPAC name of 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid (CID 138227604) is 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid.
What is the SMILES notation for 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid?
The canonical SMILES for 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C)CCCC(=O)O.
What is the InChIKey of 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid?
The InChIKey is OJGDFGMQGYZEHC-JDPCYWKWSA-N. The full InChI is InChI=1S/C28H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28(31)32-26(2)23-22-24-27(29)30/h4-5,7-8,10-11,13-14,16-17,19-20,26H,3,6,9,12,15,18,21-25H2,1-2H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid?
5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid has a molecular weight of 442.64 g/mol, XLogP of 7.65, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexanoic acid is sourced from PubChem (CID 138227604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).