(2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid

C18H30O4 — CID 171934196

IUPAC(2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid
SMILESCC/C=C\CC/C=C/C=C\CCCCCC[C@H](OO)C(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,7-10,17,21H,2,5-6,11-16H2,1H3,(H,19,20)/b4-3-,8-7+,10-9-/t17-/m0/s1
InChIKeyWIOHXHBDSWFLBK-SBOJAHAUSA-N
MW310.43 g/mol
LogP5.13
Rot. Bonds14

About (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid

(2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid (PubChem CID 171934196) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid.

Molecular Properties

Compound Name(2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid
PubChem CID171934196
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid
SMILESCC/C=C\CC/C=C/C=C\CCCCCC[C@H](OO)C(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,7-10,17,21H,2,5-6,11-16H2,1H3,(H,19,20)/b4-3-,8-7+,10-9-/t17-/m0/s1
InChIKeyWIOHXHBDSWFLBK-SBOJAHAUSA-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'}

Analyze (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid with MolForge

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Related Compounds

(6E,8E,11E,14E)-2-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 122529712
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723
(Z)-2-methoxyoctadec-9-enoic acid
CID 46235517
hexadeca-2,4,13-trienoic acid
CID 173094615
2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
CID 134769511
2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
CID 134732124
15-hydroperoxyicosa-2,4-dienoic acid
CID 123617978
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
(13S)-13-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 56627844
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105

Frequently Asked Questions

What is the IUPAC name of (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid?
The IUPAC name of (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid (CID 171934196) is (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid.
What is the SMILES notation for (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid?
The canonical SMILES for (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid is CC/C=C\CC/C=C/C=C\CCCCCC[C@H](OO)C(=O)O.
What is the InChIKey of (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid?
The InChIKey is WIOHXHBDSWFLBK-SBOJAHAUSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,7-10,17,21H,2,5-6,11-16H2,1H3,(H,19,20)/b4-3-,8-7+,10-9-/t17-/m0/s1.
What are the key properties of (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid?
(2S,9Z,11E,15Z)-2-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 (2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid is sourced from PubChem (CID 171934196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).