(13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid

C22H32O4 — CID 171317835

IUPAC(13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
SMILESCCC=CCC=CC[C@H](O)[C@H](O)C=CC=CC=CCC=CCCC(=O)O
InChIInChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/t20-,21+/m0/s1
InChIKeyALWYOLKNLLFCAY-LEWJYISDSA-N
MW360.49 g/mol
LogP4.49
Rot. Bonds14

About (13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid

(13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid (PubChem CID 171317835) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid.

Molecular Properties

Compound Name(13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
PubChem CID171317835
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
SMILESCCC=CCC=CC[C@H](O)[C@H](O)C=CC=CC=CCC=CCCC(=O)O
InChIInChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/t20-,21+/m0/s1
InChIKeyALWYOLKNLLFCAY-LEWJYISDSA-N
XLogP4.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(17S)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid
CID 123794420
(4E,7E,9E,11E,16E,19E)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
CID 46872053
(4E,7R,8E,10E,12E,14E,17R,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 101493286
(4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 90658951
(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 11383310
(4Z,7S,8R,9Z,11Z,13E,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
CID 35021420
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385

Frequently Asked Questions

What is the IUPAC name of (13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid?
The IUPAC name of (13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid (CID 171317835) is (13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid.
What is the SMILES notation for (13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid?
The canonical SMILES for (13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid is CCC=CCC=CC[C@H](O)[C@H](O)C=CC=CC=CCC=CCCC(=O)O.
What is the InChIKey of (13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid?
The InChIKey is ALWYOLKNLLFCAY-LEWJYISDSA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/t20-,21+/m0/s1.
What are the key properties of (13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid?
(13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid has a molecular weight of 360.49 g/mol, XLogP of 4.49, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid is sourced from PubChem (CID 171317835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).