(4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid

C22H32O3S — CID 121232377

IUPAC(4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid
SMILESCC/C=C\CC(=O)C[C@H](S)/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C22H32O3S/c1-2-3-13-16-20(23)19-21(26)17-14-11-9-7-5-4-6-8-10-12-15-18-22(24)25/h3-4,6-7,9-10,12-14,17,21,26H,2,5,8,11,15-16,18-19H2,1H3,(H,24,25)/b6-4-,9-7-,12-10-,13-3-,17-14-/t21-/m1/s1
InChIKeyHKAGOJZTRHLYDH-VADHRGGMSA-N
MW376.56 g/mol
LogP5.86
Rot. Bonds15

About (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid

(4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid (PubChem CID 121232377) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid
PubChem CID121232377
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name(4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid
SMILESCC/C=C\CC(=O)C[C@H](S)/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C22H32O3S/c1-2-3-13-16-20(23)19-21(26)17-14-11-9-7-5-4-6-8-10-12-15-18-22(24)25/h3-4,6-7,9-10,12-14,17,21,26H,2,5,8,11,15-16,18-19H2,1H3,(H,24,25)/b6-4-,9-7-,12-10-,13-3-,17-14-/t21-/m1/s1
InChIKeyHKAGOJZTRHLYDH-VADHRGGMSA-N
XLogP5.86
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid with MolForge

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Related Compounds

(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(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
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(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
(4Z,7Z,10Z,13Z,16Z,19Z)-13,14-dihydroxydocosa-4,7,10,13,16,19-hexaenoic acid
CID 171730312
(4E,8E,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid
CID 131751278
(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoic acid
CID 5282849

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid?
The IUPAC name of (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid (CID 121232377) is (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid.
What is the SMILES notation for (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid?
The canonical SMILES for (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid is CC/C=C\CC(=O)C[C@H](S)/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.
What is the InChIKey of (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid?
The InChIKey is HKAGOJZTRHLYDH-VADHRGGMSA-N. The full InChI is InChI=1S/C22H32O3S/c1-2-3-13-16-20(23)19-21(26)17-14-11-9-7-5-4-6-8-10-12-15-18-22(24)25/h3-4,6-7,9-10,12-14,17,21,26H,2,5,8,11,15-16,18-19H2,1H3,(H,24,25)/b6-4-,9-7-,12-10-,13-3-,17-14-/t21-/m1/s1.
What are the key properties of (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid?
(4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid has a molecular weight of 376.56 g/mol, XLogP of 5.86, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,15S,19Z)-17-oxo-15-sulfanyldocosa-4,7,10,13,19-pentaenoic acid is sourced from PubChem (CID 121232377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).