5-oxoicosa-8,11,13-trienoic acid

C20H32O3 — CID 54127161

IUPAC5-oxoicosa-8,11,13-trienoic acid
SMILESCCCCCCC=CC=CCC=CCCC(=O)CCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h7-10,12-13H,2-6,11,14-18H2,1H3,(H,22,23)
InChIKeyNRTZNNYPZRLASM-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.62
Rot. Bonds15

About 5-oxoicosa-8,11,13-trienoic acid

5-oxoicosa-8,11,13-trienoic acid (PubChem CID 54127161) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 5-oxoicosa-8,11,13-trienoic acid.

Molecular Properties

Compound Name5-oxoicosa-8,11,13-trienoic acid
PubChem CID54127161
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name5-oxoicosa-8,11,13-trienoic acid
SMILESCCCCCCC=CC=CCC=CCCC(=O)CCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h7-10,12-13H,2-6,11,14-18H2,1H3,(H,22,23)
InChIKeyNRTZNNYPZRLASM-UHFFFAOYSA-N
XLogP5.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
CID 5312496
octadeca-6,9,11-trienoic acid
CID 85068576
docosa-4,8,10,13,16-pentaenoic acid
CID 91036975
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
CID 161443893
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(4E,7Z)-hexadeca-4,7-dienoic acid
CID 138137773

Frequently Asked Questions

What is the IUPAC name of 5-oxoicosa-8,11,13-trienoic acid?
The IUPAC name of 5-oxoicosa-8,11,13-trienoic acid (CID 54127161) is 5-oxoicosa-8,11,13-trienoic acid.
What is the SMILES notation for 5-oxoicosa-8,11,13-trienoic acid?
The canonical SMILES for 5-oxoicosa-8,11,13-trienoic acid is CCCCCCC=CC=CCC=CCCC(=O)CCCC(=O)O.
What is the InChIKey of 5-oxoicosa-8,11,13-trienoic acid?
The InChIKey is NRTZNNYPZRLASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h7-10,12-13H,2-6,11,14-18H2,1H3,(H,22,23).
What are the key properties of 5-oxoicosa-8,11,13-trienoic acid?
5-oxoicosa-8,11,13-trienoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxoicosa-8,11,13-trienoic acid is sourced from PubChem (CID 54127161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).