(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid

C22H32O3 — CID 54157203

IUPAC(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
SMILESCCCCC[C@H](O)CCCC=CC=CC=CC=CC=CC=CC(=O)O
InChIInChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h4-12,14,17,20-21,23H,2-3,13,15-16,18-19H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyOLXIZZWXISGAEL-NRFANRHFSA-N
MW344.50 g/mol
LogP5.52
Rot. Bonds14

About (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid

(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid (PubChem CID 54157203) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid.

Molecular Properties

Compound Name(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
PubChem CID54157203
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
SMILESCCCCC[C@H](O)CCCC=CC=CC=CC=CC=CC=CC(=O)O
InChIInChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h4-12,14,17,20-21,23H,2-3,13,15-16,18-19H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyOLXIZZWXISGAEL-NRFANRHFSA-N
XLogP5.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
(17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 90011466
(2E,4E,6E,11R)-11,18-dihydroxyicosa-2,4,6-trienoic acid
CID 25016840
13,14-dihydroxydocosa-2,4,6-trienoic acid
CID 169110942
7,10,13-trihydroxyoctadec-2-enoic acid
CID 146242236
11-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 91259730
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
docosa-2,4,6,8-tetraenoic acid
CID 158920983
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428

Frequently Asked Questions

What is the IUPAC name of (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid?
The IUPAC name of (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid (CID 54157203) is (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid.
What is the SMILES notation for (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid?
The canonical SMILES for (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid is CCCCC[C@H](O)CCCC=CC=CC=CC=CC=CC=CC(=O)O.
What is the InChIKey of (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid?
The InChIKey is OLXIZZWXISGAEL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h4-12,14,17,20-21,23H,2-3,13,15-16,18-19H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid?
(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid has a molecular weight of 344.50 g/mol, XLogP of 5.52, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid is sourced from PubChem (CID 54157203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).