7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid

C23H36O3 — CID 91062664

IUPAC7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid
SMILESCCC=CCCCCC(C)C=CC=CC=CC(O)CC=CCCC(=O)O
InChIInChI=1S/C23H36O3/c1-3-4-5-6-7-11-16-21(2)17-12-8-9-13-18-22(24)19-14-10-15-20-23(25)26/h4-5,8-10,12-14,17-18,21-22,24H,3,6-7,11,15-16,19-20H2,1-2H3,(H,25,26)
InChIKeyOWJAOLBWJPTRCP-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.99
Rot. Bonds15

About 7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid

7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid (PubChem CID 91062664) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid.

Molecular Properties

Compound Name7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid
PubChem CID91062664
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid
SMILESCCC=CCCCCC(C)C=CC=CC=CC(O)CC=CCCC(=O)O
InChIInChI=1S/C23H36O3/c1-3-4-5-6-7-11-16-21(2)17-12-8-9-13-18-22(24)19-14-10-15-20-23(25)26/h4-5,8-10,12-14,17-18,21-22,24H,3,6-7,11,15-16,19-20H2,1-2H3,(H,25,26)
InChIKeyOWJAOLBWJPTRCP-UHFFFAOYSA-N
XLogP5.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
(4E,7R,8E,10E,12E,14E,17R,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 101493286
(4Z,7S,8R,9Z,11Z,13E,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
CID 35021420
(4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 90658951
(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 11383310
(9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 10469728
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260
(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 22041877
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid?
The IUPAC name of 7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid (CID 91062664) is 7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid.
What is the SMILES notation for 7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid?
The canonical SMILES for 7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid is CCC=CCCCCC(C)C=CC=CC=CC(O)CC=CCCC(=O)O.
What is the InChIKey of 7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid?
The InChIKey is OWJAOLBWJPTRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-3-4-5-6-7-11-16-21(2)17-12-8-9-13-18-22(24)19-14-10-15-20-23(25)26/h4-5,8-10,12-14,17-18,21-22,24H,3,6-7,11,15-16,19-20H2,1-2H3,(H,25,26).
What are the key properties of 7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid?
7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid has a molecular weight of 360.54 g/mol, XLogP of 5.99, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-14-methyldocosa-4,8,10,12,19-pentaenoic acid is sourced from PubChem (CID 91062664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).