(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid

C20H32O4 — CID 6610237

IUPAC(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
SMILESCCCCC[C@H](O)C=CC=CC=C[C@@H](O)CC=CCCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyNNPWRKSGORGTIM-RBUKOAKNSA-N
MW336.47 g/mol
LogP4.16
Rot. Bonds14

About (8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid

(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid (PubChem CID 6610237) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid.

Molecular Properties

Compound Name(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
PubChem CID6610237
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
SMILESCCCCC[C@H](O)C=CC=CC=C[C@@H](O)CC=CCCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyNNPWRKSGORGTIM-RBUKOAKNSA-N
XLogP4.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.16
H-Bond Donors ≤ 53
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 53480358
(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
CID 160932335
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
CID 163195148
(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
(5Z,9Z,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenal
CID 146338237
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trienoic acid
CID 14753472
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408

Frequently Asked Questions

What is the IUPAC name of (8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid?
The IUPAC name of (8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid (CID 6610237) is (8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid.
What is the SMILES notation for (8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid?
The canonical SMILES for (8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid is CCCCC[C@H](O)C=CC=CC=C[C@@H](O)CC=CCCCC(=O)O.
What is the InChIKey of (8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid?
The InChIKey is NNPWRKSGORGTIM-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of (8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid?
(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.16, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid is sourced from PubChem (CID 6610237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).