(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid

C18H30O4 — CID 101044248

IUPAC(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
SMILESCC/C=C/C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3+,15-12+/t17-/m0/s1
InChIKeyUYQGVDXDXBAABN-SQXIEUKSSA-N
MW310.43 g/mol
LogP5.13
Rot. Bonds14

About (9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid

(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid (PubChem CID 101044248) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid.

Molecular Properties

Compound Name(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
PubChem CID101044248
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
SMILESCC/C=C/C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3+,15-12+/t17-/m0/s1
InChIKeyUYQGVDXDXBAABN-SQXIEUKSSA-N
XLogP5.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.43
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid?
The IUPAC name of (9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid (CID 101044248) is (9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid.
What is the SMILES notation for (9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid?
The canonical SMILES for (9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid is CC/C=C/C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO.
What is the InChIKey of (9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid?
The InChIKey is UYQGVDXDXBAABN-SQXIEUKSSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3+,15-12+/t17-/m0/s1.
What are the key properties of (9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid?
(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid has a molecular weight of 310.43 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid is sourced from PubChem (CID 101044248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).