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

C18H32O4 — CID 5280720

IUPAC(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
SMILESCCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
InChIKeyJDSRHVWSAMTSSN-IRQZEAMPSA-N
MW312.45 g/mol
LogP5.35
Rot. Bonds15

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

(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid (PubChem CID 5280720) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid.

Molecular Properties

Compound Name(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
PubChem CID5280720
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
SMILESCCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
InChIKeyJDSRHVWSAMTSSN-IRQZEAMPSA-N
XLogP5.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid with MolForge

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Related Compounds

(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
(10Z,12E)-9-hydroperoxyoctadeca-10,12-dienoic acid
CID 102326256
13-hydroperoxyoctadeca-9,11-dienoic acid
CID 1426
13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 57357406
CID 154714396
CID 154714396
(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
CID 86289456
(5E,8Z,11Z,13Z)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
CID 6440418
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 6526320
methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
CID 90890761
(5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid
CID 5283181
(9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid
CID 10382764

Frequently Asked Questions

What is the IUPAC name of (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid?
The IUPAC name of (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid (CID 5280720) is (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid.
What is the SMILES notation for (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid?
The canonical SMILES for (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid is CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO.
What is the InChIKey of (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid?
The InChIKey is JDSRHVWSAMTSSN-IRQZEAMPSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1.
What are the key properties of (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid?
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid has a molecular weight of 312.45 g/mol, XLogP of 5.35, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid is sourced from PubChem (CID 5280720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).