(4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid

C22H32O4 — CID 25073193

IUPAC(4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid
SMILESCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCC(=O)O
InChIInChI=1S/C22H32O4/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(24)18-19-22(25)26/h3-5,8-14,16-17,20-21,23-24H,2,6-7,15,18-19H2,1H3,(H,25,26)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1
InChIKeyJKPUWSZSJINVLB-OSKNXYPTSA-N
MW360.49 g/mol
LogP4.49
Rot. Bonds14

About (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid

(4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid (PubChem CID 25073193) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid.

Molecular Properties

Compound Name(4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid
PubChem CID25073193
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid
SMILESCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCC(=O)O
InChIInChI=1S/C22H32O4/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(24)18-19-22(25)26/h3-5,8-14,16-17,20-21,23-24H,2,6-7,15,18-19H2,1H3,(H,25,26)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1
InChIKeyJKPUWSZSJINVLB-OSKNXYPTSA-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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Frequently Asked Questions

What is the IUPAC name of (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The IUPAC name of (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid (CID 25073193) is (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid.
What is the SMILES notation for (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The canonical SMILES for (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCC(=O)O.
What is the InChIKey of (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The InChIKey is JKPUWSZSJINVLB-OSKNXYPTSA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(24)18-19-22(25)26/h3-5,8-14,16-17,20-21,23-24H,2,6-7,15,18-19H2,1H3,(H,25,26)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1.
What are the key properties of (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
(4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-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 (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid is sourced from PubChem (CID 25073193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).