sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate

C20H31NaO4 — CID 141454510

IUPACsodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate
SMILESCCCCCC(C=CC=CCC=CCC=CCCCC(=O)[O-])OO.[Na+]
InChIInChI=1S/C20H32O4.Na/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22;/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyPRMTWKJDVXRLBZ-UHFFFAOYSA-M
MW358.45 g/mol
LogP1.35
Rot. Bonds15

About sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate

sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate (PubChem CID 141454510) has the molecular formula C20H31NaO4 and a molecular weight of 358.45 g/mol. Its IUPAC name is sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

Compound Namesodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate
PubChem CID141454510
Molecular FormulaC20H31NaO4
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Namesodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate
SMILESCCCCCC(C=CC=CCC=CCC=CCCCC(=O)[O-])OO.[Na+]
InChIInChI=1S/C20H32O4.Na/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22;/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyPRMTWKJDVXRLBZ-UHFFFAOYSA-M
XLogP1.35
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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
(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,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate
CID 122391334
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 6526320
(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
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
(E)-10-hydroperoxyoctadec-8-enoate
CID 86289553
(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate
CID 86289458

Frequently Asked Questions

What is the IUPAC name of sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate?
The IUPAC name of sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate (CID 141454510) is sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate.
What is the SMILES notation for sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate?
The canonical SMILES for sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate is CCCCCC(C=CC=CCC=CCC=CCCCC(=O)[O-])OO.[Na+].
What is the InChIKey of sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate?
The InChIKey is PRMTWKJDVXRLBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O4.Na/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22;/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate?
sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate has a molecular weight of 358.45 g/mol, XLogP of 1.35, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 141454510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).