(5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid

C20H34O4 — CID 3246861

IUPAC(5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid
SMILESCCCCCCCCC(=O)CCC=CC=C[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,11,15,19,22H,2-6,9-10,12-14,16-17H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyRRTYEHFGQWNQKK-LJQANCHMSA-N
MW338.49 g/mol
LogP4.81
Rot. Bonds16

About (5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid

(5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid (PubChem CID 3246861) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid.

Molecular Properties

Compound Name(5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid
PubChem CID3246861
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid
SMILESCCCCCCCCC(=O)CCC=CC=C[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,11,15,19,22H,2-6,9-10,12-14,16-17H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyRRTYEHFGQWNQKK-LJQANCHMSA-N
XLogP4.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(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
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
(5S,6Z,8E,12R,14Z)-5,12-dihydroxyicosa-6,8,14-trienoic acid
CID 102066671
(4E,7Z,9Z)-11-hydroxyhexadeca-4,7,9-trienoic acid
CID 6443898
17-hydroxydocosa-4,7,10,13,15-pentaenoic acid
CID 73026130
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid?
The IUPAC name of (5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid (CID 3246861) is (5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid.
What is the SMILES notation for (5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid?
The canonical SMILES for (5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid is CCCCCCCCC(=O)CCC=CC=C[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid?
The InChIKey is RRTYEHFGQWNQKK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,11,15,19,22H,2-6,9-10,12-14,16-17H2,1H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid?
(5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid has a molecular weight of 338.49 g/mol, XLogP of 4.81, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid is sourced from PubChem (CID 3246861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).