(4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid

C20H30O4 — CID 101410257

IUPAC(4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid
SMILESC/C=C/C/C=C/C/C=C/CC/C=C/CC(/C=C/CCC(=O)O)OO
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(24-23)17-14-15-18-20(21)22/h2-3,5-6,8-9,12-14,17,19,23H,4,7,10-11,15-16,18H2,1H3,(H,21,22)/b3-2+,6-5+,9-8+,13-12+,17-14+
InChIKeyUEOIFEYGBYCQOO-LAFWNVSYSA-N
MW334.46 g/mol
LogP5.46
Rot. Bonds14

About (4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid

(4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid (PubChem CID 101410257) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid.

Molecular Properties

Compound Name(4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid
PubChem CID101410257
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid
SMILESC/C=C/C/C=C/C/C=C/CC/C=C/CC(/C=C/CCC(=O)O)OO
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(24-23)17-14-15-18-20(21)22/h2-3,5-6,8-9,12-14,17,19,23H,4,7,10-11,15-16,18H2,1H3,(H,21,22)/b3-2+,6-5+,9-8+,13-12+,17-14+
InChIKeyUEOIFEYGBYCQOO-LAFWNVSYSA-N
XLogP5.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.46
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'}

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Related Compounds

(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 131983349
tetracosa-4,8,12,15,19,22-hexaenoic acid
CID 164519601
(4Z,7Z,10Z)-dodeca-4,7,10-trienoic acid
CID 88900992
(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid
CID 44602959
(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
CID 5283174
14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
CID 162821597
(4Z,7Z,10R,11S,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
CID 129364490
(4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
CID 35026900
(4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate
CID 146681086
(4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosa-4,7,11,13,16,19-hexaenoate
CID 122391315
(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoic acid
CID 5282849
(4E,8E,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid
CID 131751278

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid?
The IUPAC name of (4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid (CID 101410257) is (4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid.
What is the SMILES notation for (4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid?
The canonical SMILES for (4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid is C/C=C/C/C=C/C/C=C/CC/C=C/CC(/C=C/CCC(=O)O)OO.
What is the InChIKey of (4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid?
The InChIKey is UEOIFEYGBYCQOO-LAFWNVSYSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(24-23)17-14-15-18-20(21)22/h2-3,5-6,8-9,12-14,17,19,23H,4,7,10-11,15-16,18H2,1H3,(H,21,22)/b3-2+,6-5+,9-8+,13-12+,17-14+.
What are the key properties of (4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid?
(4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid has a molecular weight of 334.46 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid is sourced from PubChem (CID 101410257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).