12-hydroperoxyicosa-6,8,11,14-tetraenoic acid

C20H32O4 — CID 74329379

IUPAC12-hydroperoxyicosa-6,8,11,14-tetraenoic acid
SMILESCCCCCC=CCC(=CCC=CC=CCCCCC(=O)O)OO
InChIInChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h6-8,10-11,13,17,23H,2-5,9,12,14-16,18H2,1H3,(H,21,22)
InChIKeySYDHRYYZZIOSFM-UHFFFAOYSA-N
MW336.47 g/mol
LogP6.03
Rot. Bonds15

About 12-hydroperoxyicosa-6,8,11,14-tetraenoic acid

12-hydroperoxyicosa-6,8,11,14-tetraenoic acid (PubChem CID 74329379) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 12-hydroperoxyicosa-6,8,11,14-tetraenoic acid.

Molecular Properties

Compound Name12-hydroperoxyicosa-6,8,11,14-tetraenoic acid
PubChem CID74329379
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name12-hydroperoxyicosa-6,8,11,14-tetraenoic acid
SMILESCCCCCC=CCC(=CCC=CC=CCCCCC(=O)O)OO
InChIInChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h6-8,10-11,13,17,23H,2-5,9,12,14-16,18H2,1H3,(H,21,22)
InChIKeySYDHRYYZZIOSFM-UHFFFAOYSA-N
XLogP6.03
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 ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(5Z,8Z,11Z,14E,17Z)-15-hydroperoxyicosa-5,8,11,14,17-pentaenoic acid
CID 131888630
(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
CID 5312496
octadeca-6,9,11-trienoic acid
CID 85068576
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
17-hydroperoxydocosa-7,16,19-trienoic acid
CID 76579495
icosa-8,10,14-trienoic acid
CID 162425913
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
heptacosa-12,14-dienoic acid
CID 172824582
copper;(Z)-docos-13-enoic acid
CID 174615859
tris((Z)-icos-9-enoic acid);yttrium
CID 155704235

Frequently Asked Questions

What is the IUPAC name of 12-hydroperoxyicosa-6,8,11,14-tetraenoic acid?
The IUPAC name of 12-hydroperoxyicosa-6,8,11,14-tetraenoic acid (CID 74329379) is 12-hydroperoxyicosa-6,8,11,14-tetraenoic acid.
What is the SMILES notation for 12-hydroperoxyicosa-6,8,11,14-tetraenoic acid?
The canonical SMILES for 12-hydroperoxyicosa-6,8,11,14-tetraenoic acid is CCCCCC=CCC(=CCC=CC=CCCCCC(=O)O)OO.
What is the InChIKey of 12-hydroperoxyicosa-6,8,11,14-tetraenoic acid?
The InChIKey is SYDHRYYZZIOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h6-8,10-11,13,17,23H,2-5,9,12,14-16,18H2,1H3,(H,21,22).
What are the key properties of 12-hydroperoxyicosa-6,8,11,14-tetraenoic acid?
12-hydroperoxyicosa-6,8,11,14-tetraenoic acid has a molecular weight of 336.47 g/mol, XLogP of 6.03, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroperoxyicosa-6,8,11,14-tetraenoic acid is sourced from PubChem (CID 74329379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).