4-hydroxydocosa-9,13-dienoic acid

C22H40O3 — CID 139805405

IUPAC4-hydroxydocosa-9,13-dienoic acid
SMILESCCCCCCCCC=CCCC=CCCCCC(O)CCC(=O)O
InChIInChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h9-10,13-14,21,23H,2-8,11-12,15-20H2,1H3,(H,24,25)
InChIKeyZMOVLBBFASMRRI-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.42
Rot. Bonds18

About 4-hydroxydocosa-9,13-dienoic acid

4-hydroxydocosa-9,13-dienoic acid (PubChem CID 139805405) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 4-hydroxydocosa-9,13-dienoic acid.

Molecular Properties

Compound Name4-hydroxydocosa-9,13-dienoic acid
PubChem CID139805405
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name4-hydroxydocosa-9,13-dienoic acid
SMILESCCCCCCCCC=CCCC=CCCCCC(O)CCC(=O)O
InChIInChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h9-10,13-14,21,23H,2-8,11-12,15-20H2,1H3,(H,24,25)
InChIKeyZMOVLBBFASMRRI-UHFFFAOYSA-N
XLogP6.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.42
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'}

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Related Compounds

14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-4-hydroxyoctadec-7-enoic acid
CID 139805456
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
4-hydroxytricosa-8,11,14,17-tetraenoic acid
CID 72505843
4-hydroxyhexadecanoic acid
CID 5282904
(9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid
CID 139805472
(Z)-15-hydroxyoctadec-6-enoic acid
CID 87225177
(E)-13-hydroxyhexadec-6-enoic acid
CID 87224864
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601

Frequently Asked Questions

What is the IUPAC name of 4-hydroxydocosa-9,13-dienoic acid?
The IUPAC name of 4-hydroxydocosa-9,13-dienoic acid (CID 139805405) is 4-hydroxydocosa-9,13-dienoic acid.
What is the SMILES notation for 4-hydroxydocosa-9,13-dienoic acid?
The canonical SMILES for 4-hydroxydocosa-9,13-dienoic acid is CCCCCCCCC=CCCC=CCCCCC(O)CCC(=O)O.
What is the InChIKey of 4-hydroxydocosa-9,13-dienoic acid?
The InChIKey is ZMOVLBBFASMRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h9-10,13-14,21,23H,2-8,11-12,15-20H2,1H3,(H,24,25).
What are the key properties of 4-hydroxydocosa-9,13-dienoic acid?
4-hydroxydocosa-9,13-dienoic acid has a molecular weight of 352.56 g/mol, XLogP of 6.42, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxydocosa-9,13-dienoic acid is sourced from PubChem (CID 139805405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).