(5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate

C20H33O5- — CID 46878369

IUPAC(5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
SMILESCCCCC/C=C\C[C@@H](O)C(O)/C=C/C(O)C/C=C\CCCC(=O)[O-]
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1
InChIKeyWPLPEZUSILBTGP-LTNYKQEOSA-M
MW353.48 g/mol
LogP2.02
Rot. Bonds15

About (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate

(5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate (PubChem CID 46878369) has the molecular formula C20H33O5- and a molecular weight of 353.48 g/mol. Its IUPAC name is (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate.

Molecular Properties

Compound Name(5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
PubChem CID46878369
Molecular FormulaC20H33O5-
Molecular Weight353.48 g/mol
Exact Mass353.23
IUPAC Name(5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
SMILESCCCCC/C=C\C[C@@H](O)C(O)/C=C/C(O)C/C=C\CCCC(=O)[O-]
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1
InChIKeyWPLPEZUSILBTGP-LTNYKQEOSA-M
XLogP2.02
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 5280724
Neuroprotectin D1
CID 16042541
2-Arachidonylglycerol
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12S-Hete
CID 5283155
(2S)-2,3-Dihydroxypropyl (5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoate
CID 16019980
8(S)-Hete
CID 5283154
(5Z,8Z,11Z)-14,15-Dihydroxyicosa-5,8,11-Trienoic Acid
CID 5283147
Resolvin D1
CID 44251266
Resolvin D2
CID 11383310
12(S)-Hydroxy-(5Z,8E,10E)-heptadecatrienoic acid
CID 5283141
12-Hydroxy-5,8,10,14-eicosatetraenoic acid
CID 13786989
15-Hete
CID 9966861

Frequently Asked Questions

What is the IUPAC name of (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate?
The IUPAC name of (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate (CID 46878369) is (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate.
What is the SMILES notation for (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate?
The canonical SMILES for (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate is CCCCC/C=C\C[C@@H](O)C(O)/C=C/C(O)C/C=C\CCCC(=O)[O-].
What is the InChIKey of (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate?
The InChIKey is WPLPEZUSILBTGP-LTNYKQEOSA-M. The full InChI is InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1.
What are the key properties of (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate?
(5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate has a molecular weight of 353.48 g/mol, XLogP of 2.02, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate is sourced from PubChem (CID 46878369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).