11-hydroperoxyoctadeca-2,4,6-trienoic acid

C18H30O4 — CID 91259730

IUPAC11-hydroperoxyoctadeca-2,4,6-trienoic acid
SMILESCCCCCCCC(CCCC=CC=CC=CC(=O)O)OO
InChIInChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h5-7,10,13,16-17,21H,2-4,8-9,11-12,14-15H2,1H3,(H,19,20)
InChIKeyKEVIPMCSJRPVIP-UHFFFAOYSA-N
MW310.43 g/mol
LogP5.13
Rot. Bonds14

About 11-hydroperoxyoctadeca-2,4,6-trienoic acid

11-hydroperoxyoctadeca-2,4,6-trienoic acid (PubChem CID 91259730) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 11-hydroperoxyoctadeca-2,4,6-trienoic acid.

Molecular Properties

Compound Name11-hydroperoxyoctadeca-2,4,6-trienoic acid
PubChem CID91259730
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name11-hydroperoxyoctadeca-2,4,6-trienoic acid
SMILESCCCCCCCC(CCCC=CC=CC=CC(=O)O)OO
InChIInChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h5-7,10,13,16-17,21H,2-4,8-9,11-12,14-15H2,1H3,(H,19,20)
InChIKeyKEVIPMCSJRPVIP-UHFFFAOYSA-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': 'Michael_acceptor_1', '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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Related Compounds

(9R)-9-hydroperoxyoctadeca-2,4-dienoic acid
CID 91301274
(13S)-13-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 56627844
15-hydroperoxyicosa-2,4-dienoic acid
CID 123617978
9-(trioxidanyl)octadeca-2,4-dienoic acid
CID 173047990
15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid
CID 74016636
(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 54157203
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
docosa-2,4,6,8-tetraenoic acid
CID 158920983

Frequently Asked Questions

What is the IUPAC name of 11-hydroperoxyoctadeca-2,4,6-trienoic acid?
The IUPAC name of 11-hydroperoxyoctadeca-2,4,6-trienoic acid (CID 91259730) is 11-hydroperoxyoctadeca-2,4,6-trienoic acid.
What is the SMILES notation for 11-hydroperoxyoctadeca-2,4,6-trienoic acid?
The canonical SMILES for 11-hydroperoxyoctadeca-2,4,6-trienoic acid is CCCCCCCC(CCCC=CC=CC=CC(=O)O)OO.
What is the InChIKey of 11-hydroperoxyoctadeca-2,4,6-trienoic acid?
The InChIKey is KEVIPMCSJRPVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h5-7,10,13,16-17,21H,2-4,8-9,11-12,14-15H2,1H3,(H,19,20).
What are the key properties of 11-hydroperoxyoctadeca-2,4,6-trienoic acid?
11-hydroperoxyoctadeca-2,4,6-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 11-hydroperoxyoctadeca-2,4,6-trienoic acid is sourced from PubChem (CID 91259730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).