13,14-dihydroxydocosa-2,4,6-trienoic acid

C22H38O4 — CID 169110942

IUPAC13,14-dihydroxydocosa-2,4,6-trienoic acid
SMILESCCCCCCCCC(O)C(O)CCCCCC=CC=CC=CC(=O)O
InChIInChI=1S/C22H38O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h6,8,10,13,16,19-21,23-24H,2-5,7,9,11-12,14-15,17-18H2,1H3,(H,25,26)
InChIKeyHHXNQUCZVSNBKL-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.16
Rot. Bonds17

About 13,14-dihydroxydocosa-2,4,6-trienoic acid

13,14-dihydroxydocosa-2,4,6-trienoic acid (PubChem CID 169110942) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 13,14-dihydroxydocosa-2,4,6-trienoic acid.

Molecular Properties

Compound Name13,14-dihydroxydocosa-2,4,6-trienoic acid
PubChem CID169110942
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name13,14-dihydroxydocosa-2,4,6-trienoic acid
SMILESCCCCCCCCC(O)C(O)CCCCCC=CC=CC=CC(=O)O
InChIInChI=1S/C22H38O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h6,8,10,13,16,19-21,23-24H,2-5,7,9,11-12,14-15,17-18H2,1H3,(H,25,26)
InChIKeyHHXNQUCZVSNBKL-UHFFFAOYSA-N
XLogP5.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid
CID 87070327
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
(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,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583

Frequently Asked Questions

What is the IUPAC name of 13,14-dihydroxydocosa-2,4,6-trienoic acid?
The IUPAC name of 13,14-dihydroxydocosa-2,4,6-trienoic acid (CID 169110942) is 13,14-dihydroxydocosa-2,4,6-trienoic acid.
What is the SMILES notation for 13,14-dihydroxydocosa-2,4,6-trienoic acid?
The canonical SMILES for 13,14-dihydroxydocosa-2,4,6-trienoic acid is CCCCCCCCC(O)C(O)CCCCCC=CC=CC=CC(=O)O.
What is the InChIKey of 13,14-dihydroxydocosa-2,4,6-trienoic acid?
The InChIKey is HHXNQUCZVSNBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h6,8,10,13,16,19-21,23-24H,2-5,7,9,11-12,14-15,17-18H2,1H3,(H,25,26).
What are the key properties of 13,14-dihydroxydocosa-2,4,6-trienoic acid?
13,14-dihydroxydocosa-2,4,6-trienoic acid has a molecular weight of 366.54 g/mol, XLogP of 5.16, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-dihydroxydocosa-2,4,6-trienoic acid is sourced from PubChem (CID 169110942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).