(5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate

C20H31O6- — CID 122391334

IUPAC(5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate
SMILESCCCCC[C@H](OO)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)[O-])OO
InChIInChI=1S/C20H32O6/c1-2-3-12-15-18(25-23)19(26-24)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19,23-24H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1
InChIKeyUSYFDKIQMRDNHC-PEPUZGFWSA-M
MW367.46 g/mol
LogP3.82
Rot. Bonds16

About (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate

(5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate (PubChem CID 122391334) has the molecular formula C20H31O6- and a molecular weight of 367.46 g/mol. Its IUPAC name is (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate.

Molecular Properties

Compound Name(5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate
PubChem CID122391334
Molecular FormulaC20H31O6-
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name(5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate
SMILESCCCCC[C@H](OO)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)[O-])OO
InChIInChI=1S/C20H32O6/c1-2-3-12-15-18(25-23)19(26-24)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19,23-24H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1
InChIKeyUSYFDKIQMRDNHC-PEPUZGFWSA-M
XLogP3.82
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate with MolForge

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Related Compounds

sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate
CID 141454510
(8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate
CID 139036272
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 102571770
(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate
CID 59755726
sodium (5Z,8Z,11Z,13E)-15-hydroxynonadeca-5,8,11,13-tetraenoate
CID 23694179
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468
(5E,8Z,11Z,13Z)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
CID 6440418
13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 57357406
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate
CID 86289458

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate?
The IUPAC name of (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate (CID 122391334) is (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate.
What is the SMILES notation for (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate?
The canonical SMILES for (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate is CCCCC[C@H](OO)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)[O-])OO.
What is the InChIKey of (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate?
The InChIKey is USYFDKIQMRDNHC-PEPUZGFWSA-M. The full InChI is InChI=1S/C20H32O6/c1-2-3-12-15-18(25-23)19(26-24)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19,23-24H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1.
What are the key properties of (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate?
(5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate has a molecular weight of 367.46 g/mol, XLogP of 3.82, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate is sourced from PubChem (CID 122391334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).