(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid

C20H32O4 — CID 6526320

IUPAC(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
SMILESCCCCC/C=C/C/C=C/C/C=C/C=C/[C@H](CCCC(=O)O)OO
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-14+/t19-/m1/s1
InChIKeyJNUUNUQHXIOFDA-HJNFCQDVSA-N
MW336.47 g/mol
LogP5.68
Rot. Bonds15

About (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid

(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid (PubChem CID 6526320) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid.

Molecular Properties

Compound Name(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
PubChem CID6526320
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
SMILESCCCCC/C=C/C/C=C/C/C=C/C=C/[C@H](CCCC(=O)O)OO
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-14+/t19-/m1/s1
InChIKeyJNUUNUQHXIOFDA-HJNFCQDVSA-N
XLogP5.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.68
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 (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid with MolForge

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Related Compounds

13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 57357406
(5E,8Z,11Z,13Z)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
CID 6440418
5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid
CID 54258110
(5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid
CID 91061660
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 102571770
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
(5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid
CID 138319273
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720
(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

Frequently Asked Questions

What is the IUPAC name of (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid?
The IUPAC name of (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid (CID 6526320) is (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid.
What is the SMILES notation for (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid?
The canonical SMILES for (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid is CCCCC/C=C/C/C=C/C/C=C/C=C/[C@H](CCCC(=O)O)OO.
What is the InChIKey of (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid?
The InChIKey is JNUUNUQHXIOFDA-HJNFCQDVSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-14+/t19-/m1/s1.
What are the key properties of (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid?
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid has a molecular weight of 336.47 g/mol, XLogP of 5.68, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid is sourced from PubChem (CID 6526320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).