(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid

C18H30O4 — CID 57357406

IUPAC(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
SMILESCCCCC[C@@H](C=CC=CCC=CCCCCC(=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/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyLYFGXCQTRBQQMX-KRWDZBQOSA-N
MW310.43 g/mol
LogP5.13
Rot. Bonds14

About (13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid

(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid (PubChem CID 57357406) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid.

Molecular Properties

Compound Name(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
PubChem CID57357406
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
SMILESCCCCC[C@@H](C=CC=CCC=CCCCCC(=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/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyLYFGXCQTRBQQMX-KRWDZBQOSA-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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Related Compounds

13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(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
(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720
(10Z,12E)-9-hydroperoxyoctadeca-10,12-dienoic acid
CID 102326256
13-hydroperoxyoctadeca-9,11-dienoic acid
CID 1426
(8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate
CID 139036272
5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid
CID 54258110
(5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid
CID 91061660
(5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid
CID 138319273
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 102571770

Frequently Asked Questions

What is the IUPAC name of (13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid?
The IUPAC name of (13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid (CID 57357406) is (13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid.
What is the SMILES notation for (13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid?
The canonical SMILES for (13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid is CCCCC[C@@H](C=CC=CCC=CCCCCC(=O)O)OO.
What is the InChIKey of (13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid?
The InChIKey is LYFGXCQTRBQQMX-KRWDZBQOSA-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/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/t17-/m0/s1.
What are the key properties of (13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid?
(13S)-13-hydroperoxyoctadeca-6,9,11-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 (13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid is sourced from PubChem (CID 57357406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).