(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate

C22H31O5- — CID 91819780

IUPAC(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate
SMILESCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCC(=O)[O-])OO
InChIInChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/p-1/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21-/m1/s1
InChIKeyZKUDWLWHTKEJGJ-VDOHSOROSA-M
MW375.49 g/mol
LogP3.65
Rot. Bonds15

About (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate

(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate (PubChem CID 91819780) has the molecular formula C22H31O5- and a molecular weight of 375.49 g/mol. Its IUPAC name is (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate.

Molecular Properties

Compound Name(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate
PubChem CID91819780
Molecular FormulaC22H31O5-
Molecular Weight375.49 g/mol
Exact Mass375.22
IUPAC Name(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate
SMILESCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCC(=O)[O-])OO
InChIInChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/p-1/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21-/m1/s1
InChIKeyZKUDWLWHTKEJGJ-VDOHSOROSA-M
XLogP3.65
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate?
The IUPAC name of (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate (CID 91819780) is (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate.
What is the SMILES notation for (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate?
The canonical SMILES for (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate is CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCC(=O)[O-])OO.
What is the InChIKey of (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate?
The InChIKey is ZKUDWLWHTKEJGJ-VDOHSOROSA-M. The full InChI is InChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/p-1/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21-/m1/s1.
What are the key properties of (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate?
(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate has a molecular weight of 375.49 g/mol, XLogP of 3.65, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 91819780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).