5-(22-hydroxydocosoxy)-5-oxopentanoic acid

C27H52O5 — CID 102355782

IUPAC5-(22-hydroxydocosoxy)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C27H52O5/c28-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25-32-27(31)23-21-22-26(29)30/h28H,1-25H2,(H,29,30)
InChIKeyCYMFXTNVUOELTD-UHFFFAOYSA-N
MW456.71 g/mol
LogP7.58
Rot. Bonds26

About 5-(22-hydroxydocosoxy)-5-oxopentanoic acid

5-(22-hydroxydocosoxy)-5-oxopentanoic acid (PubChem CID 102355782) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is 5-(22-hydroxydocosoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(22-hydroxydocosoxy)-5-oxopentanoic acid
PubChem CID102355782
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name5-(22-hydroxydocosoxy)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C27H52O5/c28-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25-32-27(31)23-21-22-26(29)30/h28H,1-25H2,(H,29,30)
InChIKeyCYMFXTNVUOELTD-UHFFFAOYSA-N
XLogP7.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
10-(14-hydroxytetradecoxy)-10-oxodecanoic acid;hydrate
CID 155272403
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
CID 174534613
ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid
CID 87123027
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033

Frequently Asked Questions

What is the IUPAC name of 5-(22-hydroxydocosoxy)-5-oxopentanoic acid?
The IUPAC name of 5-(22-hydroxydocosoxy)-5-oxopentanoic acid (CID 102355782) is 5-(22-hydroxydocosoxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(22-hydroxydocosoxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(22-hydroxydocosoxy)-5-oxopentanoic acid is O=C(O)CCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 5-(22-hydroxydocosoxy)-5-oxopentanoic acid?
The InChIKey is CYMFXTNVUOELTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O5/c28-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25-32-27(31)23-21-22-26(29)30/h28H,1-25H2,(H,29,30).
What are the key properties of 5-(22-hydroxydocosoxy)-5-oxopentanoic acid?
5-(22-hydroxydocosoxy)-5-oxopentanoic acid has a molecular weight of 456.71 g/mol, XLogP of 7.58, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(22-hydroxydocosoxy)-5-oxopentanoic acid is sourced from PubChem (CID 102355782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).