(5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid

C20H34O5 — CID 87398542

IUPAC(5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid
SMILESCCCCCCC/C=C/CC/C=C/C/C=C/CC(O)C(O)(O)C(=O)O
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(24,25)19(22)23/h8-9,12-13,15-16,18,21,24-25H,2-7,10-11,14,17H2,1H3,(H,22,23)/b9-8+,13-12+,16-15+
InChIKeyWWZYRFUOOPXDLL-QXFQVWHRSA-N
MW354.49 g/mol
LogP3.70
Rot. Bonds15

About (5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid

(5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid (PubChem CID 87398542) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid.

Molecular Properties

Compound Name(5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid
PubChem CID87398542
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid
SMILESCCCCCCC/C=C/CC/C=C/C/C=C/CC(O)C(O)(O)C(=O)O
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(24,25)19(22)23/h8-9,12-13,15-16,18,21,24-25H,2-7,10-11,14,17H2,1H3,(H,22,23)/b9-8+,13-12+,16-15+
InChIKeyWWZYRFUOOPXDLL-QXFQVWHRSA-N
XLogP3.70
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid
CID 5283144
(E)-1,1,1-trifluorododec-4-en-2-ol
CID 10988330
(Z)-2-hydroxydodec-4-enoic acid
CID 134931228
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815

Frequently Asked Questions

What is the IUPAC name of (5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid?
The IUPAC name of (5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid (CID 87398542) is (5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid.
What is the SMILES notation for (5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid?
The canonical SMILES for (5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid is CCCCCCC/C=C/CC/C=C/C/C=C/CC(O)C(O)(O)C(=O)O.
What is the InChIKey of (5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid?
The InChIKey is WWZYRFUOOPXDLL-QXFQVWHRSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(24,25)19(22)23/h8-9,12-13,15-16,18,21,24-25H,2-7,10-11,14,17H2,1H3,(H,22,23)/b9-8+,13-12+,16-15+.
What are the key properties of (5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid?
(5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.70, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid is sourced from PubChem (CID 87398542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).