(4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid

C22H32O4 — CID 87059786

IUPAC(4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid
SMILESCC[C@@H](O)/C=C/C=C\C=C\[C@H](O)C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C22H32O4/c1-2-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-3-5-7-9-15-19-22(25)26/h3-4,7-14,16,18,20-21,23-24H,2,5-6,15,17,19H2,1H3,(H,25,26)/b4-3-,9-7-,11-10-,13-8-,16-12+,18-14+/t20-,21-/m1/s1
InChIKeyJWQAHQMZDWFYAX-MRPCQERMSA-N
MW360.49 g/mol
LogP4.49
Rot. Bonds14

About (4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid

(4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid (PubChem CID 87059786) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid.

Molecular Properties

Compound Name(4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid
PubChem CID87059786
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid
SMILESCC[C@@H](O)/C=C/C=C\C=C\[C@H](O)C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C22H32O4/c1-2-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-3-5-7-9-15-19-22(25)26/h3-4,7-14,16,18,20-21,23-24H,2,5-6,15,17,19H2,1H3,(H,25,26)/b4-3-,9-7-,11-10-,13-8-,16-12+,18-14+/t20-,21-/m1/s1
InChIKeyJWQAHQMZDWFYAX-MRPCQERMSA-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

(4Z,7Z,10Z,12E,14S,16Z,18E,20S)-14,20-dihydroxydocosa-4,7,10,12,16,18-hexaenoic acid
CID 102313472
(5Z,8Z,12E,14Z,16E)-11,18-dihydroxyicosa-5,8,12,14,16-pentaenoic acid
CID 70698743
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoic acid
CID 171376368
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260
(5Z,8Z,12Z,14Z,17Z,19E)-11,21-dihydroxytricosa-5,8,12,14,17,19-hexaen-2-one
CID 87067085
7-hydroxydocosa-4,8,10,13,16-pentaenoic acid
CID 73021200
(4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-14,21-dihydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921994

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid?
The IUPAC name of (4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid (CID 87059786) is (4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid.
What is the SMILES notation for (4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid?
The canonical SMILES for (4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid is CC[C@@H](O)/C=C/C=C\C=C\[C@H](O)C/C=C\C/C=C\C/C=C\CCC(=O)O.
What is the InChIKey of (4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid?
The InChIKey is JWQAHQMZDWFYAX-MRPCQERMSA-N. The full InChI is InChI=1S/C22H32O4/c1-2-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-3-5-7-9-15-19-22(25)26/h3-4,7-14,16,18,20-21,23-24H,2,5-6,15,17,19H2,1H3,(H,25,26)/b4-3-,9-7-,11-10-,13-8-,16-12+,18-14+/t20-,21-/m1/s1.
What are the key properties of (4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid?
(4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-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 (4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid is sourced from PubChem (CID 87059786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).