22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid

C22H34O5 — CID 140712327

IUPAC22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid
SMILESO=C(O)C=CC=CC=CC=CC=CCCCCCCCCCCC(O)(O)O
InChIInChI=1S/C22H34O5/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25,26)27/h1,3,5,7,9,11,13,15,17,19,25-27H,2,4,6,8,10,12,14,16,18,20H2,(H,23,24)
InChIKeyJHAFTGPWYMXMCB-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.38
Rot. Bonds16

About 22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid

22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid (PubChem CID 140712327) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid.

Molecular Properties

Compound Name22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid
PubChem CID140712327
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid
SMILESO=C(O)C=CC=CC=CC=CC=CCCCCCCCCCCC(O)(O)O
InChIInChI=1S/C22H34O5/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25,26)27/h1,3,5,7,9,11,13,15,17,19,25-27H,2,4,6,8,10,12,14,16,18,20H2,(H,23,24)
InChIKeyJHAFTGPWYMXMCB-UHFFFAOYSA-N
XLogP4.38
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

20,20,20-trihydroxyicosa-2,4,6,8,10-pentaenoic acid
CID 141495039
(2E,4E)-12,12-dimethyltrideca-2,4-dienoic acid
CID 151728816
20-oxoicosa-2,4,6,8-tetraenoic acid
CID 54530292
calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride
CID 175071372
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
tetradeca-2,4,6-trienedioic acid
CID 123267309
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082

Frequently Asked Questions

What is the IUPAC name of 22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid?
The IUPAC name of 22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid (CID 140712327) is 22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid.
What is the SMILES notation for 22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid?
The canonical SMILES for 22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid is O=C(O)C=CC=CC=CC=CC=CCCCCCCCCCCC(O)(O)O.
What is the InChIKey of 22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid?
The InChIKey is JHAFTGPWYMXMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25,26)27/h1,3,5,7,9,11,13,15,17,19,25-27H,2,4,6,8,10,12,14,16,18,20H2,(H,23,24).
What are the key properties of 22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid?
22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid has a molecular weight of 378.51 g/mol, XLogP of 4.38, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22,22-trihydroxydocosa-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 140712327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).