13-oxodocosa-4,7,10,14,16,19-hexaenoic acid

C22H30O3 — CID 75091874

IUPAC13-oxodocosa-4,7,10,14,16,19-hexaenoic acid
SMILESCCC=CCC=CC=CC(=O)CC=CCC=CCC=CCCC(=O)O
InChIInChI=1S/C22H30O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18H,2,5,8,10,17,19-20H2,1H3,(H,24,25)
InChIKeyJGZAOFOLFDPNTJ-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.73
Rot. Bonds14

About 13-oxodocosa-4,7,10,14,16,19-hexaenoic acid

13-oxodocosa-4,7,10,14,16,19-hexaenoic acid (PubChem CID 75091874) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 13-oxodocosa-4,7,10,14,16,19-hexaenoic acid.

Molecular Properties

Compound Name13-oxodocosa-4,7,10,14,16,19-hexaenoic acid
PubChem CID75091874
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name13-oxodocosa-4,7,10,14,16,19-hexaenoic acid
SMILESCCC=CCC=CC=CC(=O)CC=CCC=CCC=CCCC(=O)O
InChIInChI=1S/C22H30O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18H,2,5,8,10,17,19-20H2,1H3,(H,24,25)
InChIKeyJGZAOFOLFDPNTJ-UHFFFAOYSA-N
XLogP5.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(7Z,10Z,16Z,19Z)-13-oxodocosa-7,10,14,16,19-pentaenoic acid
CID 130378486
17-oxodocosa-7,10,13,15,19-pentaenoic acid
CID 53394416
docosa-4,8,10,13,16,19-hexaenoic acid
CID 91377842
docosa-4,6,8,10,13,16,19-heptaenoic acid
CID 72820613
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679
(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
(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

Frequently Asked Questions

What is the IUPAC name of 13-oxodocosa-4,7,10,14,16,19-hexaenoic acid?
The IUPAC name of 13-oxodocosa-4,7,10,14,16,19-hexaenoic acid (CID 75091874) is 13-oxodocosa-4,7,10,14,16,19-hexaenoic acid.
What is the SMILES notation for 13-oxodocosa-4,7,10,14,16,19-hexaenoic acid?
The canonical SMILES for 13-oxodocosa-4,7,10,14,16,19-hexaenoic acid is CCC=CCC=CC=CC(=O)CC=CCC=CCC=CCCC(=O)O.
What is the InChIKey of 13-oxodocosa-4,7,10,14,16,19-hexaenoic acid?
The InChIKey is JGZAOFOLFDPNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18H,2,5,8,10,17,19-20H2,1H3,(H,24,25).
What are the key properties of 13-oxodocosa-4,7,10,14,16,19-hexaenoic acid?
13-oxodocosa-4,7,10,14,16,19-hexaenoic acid has a molecular weight of 342.48 g/mol, XLogP of 5.73, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxodocosa-4,7,10,14,16,19-hexaenoic acid is sourced from PubChem (CID 75091874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).