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

C20H33O5- — CID 86289466

IUPAC(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
SMILESCCCCC/C=C\C[C@H](O)[C@H](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+/m0/s1
InChIKeyWPLPEZUSILBTGP-CIQDQOFUSA-M
MW353.48 g/mol
LogP2.02
Rot. Bonds15

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

(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate (PubChem CID 86289466) has the molecular formula C20H33O5- and a molecular weight of 353.48 g/mol. Its IUPAC name is (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate.

Molecular Properties

Compound Name(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
PubChem CID86289466
Molecular FormulaC20H33O5-
Molecular Weight353.48 g/mol
Exact Mass353.23
IUPAC Name(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
SMILESCCCCC/C=C\C[C@H](O)[C@H](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+/m0/s1
InChIKeyWPLPEZUSILBTGP-CIQDQOFUSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate?
The IUPAC name of (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate (CID 86289466) is (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate.
What is the SMILES notation for (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate?
The canonical SMILES for (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate is CCCCC/C=C\C[C@H](O)[C@H](O)/C=C/C(O)C/C=C\CCCC(=O)[O-].
What is the InChIKey of (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate?
The InChIKey is WPLPEZUSILBTGP-CIQDQOFUSA-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+/m0/s1.
What are the key properties of (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate?
(5Z,9E,11R,12S,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,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate is sourced from PubChem (CID 86289466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).