7-hydroxydocosa-4,8,10,13,16-pentaenoic acid

C22H34O3 — CID 73021200

IUPAC7-hydroxydocosa-4,8,10,13,16-pentaenoic acid
SMILESCCCCCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)O
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h6-7,9-10,12-16,18,21,23H,2-5,8,11,17,19-20H2,1H3,(H,24,25)
InChIKeyYMWAPFGVXULOOY-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.74
Rot. Bonds15

About 7-hydroxydocosa-4,8,10,13,16-pentaenoic acid

7-hydroxydocosa-4,8,10,13,16-pentaenoic acid (PubChem CID 73021200) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 7-hydroxydocosa-4,8,10,13,16-pentaenoic acid.

Molecular Properties

Compound Name7-hydroxydocosa-4,8,10,13,16-pentaenoic acid
PubChem CID73021200
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name7-hydroxydocosa-4,8,10,13,16-pentaenoic acid
SMILESCCCCCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)O
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h6-7,9-10,12-16,18,21,23H,2-5,8,11,17,19-20H2,1H3,(H,24,25)
InChIKeyYMWAPFGVXULOOY-UHFFFAOYSA-N
XLogP5.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.74
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

(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268
(4Z,6E,10Z,12E,16Z)-8,14-dihydroxydocosa-4,6,10,12,16-pentaenoic acid
CID 11667680
(4Z,6E,10Z,12Z,16Z)-8,14-dihydroxydocosa-4,6,10,12,16-pentaenoic acid
CID 25020398
(2Z,5Z,7E,11Z,14Z)-9-hydroxyicosa-2,5,7,11,14-pentaenoic acid
CID 14056119
(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
CID 163195148
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999
(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
CID 160932335
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
17-hydroxydocosa-4,7,10,13,15-pentaenoic acid
CID 73026130
(4E,7Z,9Z)-11-hydroxyhexadeca-4,7,9-trienoic acid
CID 6443898
(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoic acid
CID 171376368

Frequently Asked Questions

What is the IUPAC name of 7-hydroxydocosa-4,8,10,13,16-pentaenoic acid?
The IUPAC name of 7-hydroxydocosa-4,8,10,13,16-pentaenoic acid (CID 73021200) is 7-hydroxydocosa-4,8,10,13,16-pentaenoic acid.
What is the SMILES notation for 7-hydroxydocosa-4,8,10,13,16-pentaenoic acid?
The canonical SMILES for 7-hydroxydocosa-4,8,10,13,16-pentaenoic acid is CCCCCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)O.
What is the InChIKey of 7-hydroxydocosa-4,8,10,13,16-pentaenoic acid?
The InChIKey is YMWAPFGVXULOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h6-7,9-10,12-16,18,21,23H,2-5,8,11,17,19-20H2,1H3,(H,24,25).
What are the key properties of 7-hydroxydocosa-4,8,10,13,16-pentaenoic acid?
7-hydroxydocosa-4,8,10,13,16-pentaenoic acid has a molecular weight of 346.51 g/mol, XLogP of 5.74, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxydocosa-4,8,10,13,16-pentaenoic acid is sourced from PubChem (CID 73021200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).