(5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid

C20H34O5 — CID 6439610

IUPAC(5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid
SMILESCCCCCC(O)/C=C/C(O)C(O)C/C=C/C/C=C/CCCC(=O)O
InChIInChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4+,10-7+,16-15+
InChIKeyPRMWQIVYOYCJQC-DQHCSFNSSA-N
MW354.49 g/mol
LogP3.35
Rot. Bonds15

About (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid

(5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid (PubChem CID 6439610) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid.

Molecular Properties

Compound Name(5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid
PubChem CID6439610
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid
SMILESCCCCCC(O)/C=C/C(O)C(O)C/C=C/C/C=C/CCCC(=O)O
InChIInChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4+,10-7+,16-15+
InChIKeyPRMWQIVYOYCJQC-DQHCSFNSSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid?
The IUPAC name of (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid (CID 6439610) is (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid.
What is the SMILES notation for (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid?
The canonical SMILES for (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid is CCCCCC(O)/C=C/C(O)C(O)C/C=C/C/C=C/CCCC(=O)O.
What is the InChIKey of (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid?
The InChIKey is PRMWQIVYOYCJQC-DQHCSFNSSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4+,10-7+,16-15+.
What are the key properties of (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid?
(5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.35, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid is sourced from PubChem (CID 6439610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).