21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid

C27H52O7 — CID 58249220

IUPAC21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)CCCOCCOCCOCCO
InChIInChI=1S/C27H52O7/c28-19-21-33-23-25-34-24-22-32-20-15-17-26(29)16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-27(30)31/h28H,1-25H2,(H,30,31)
InChIKeyFRQNAZWVDVUVSG-UHFFFAOYSA-N
MW488.71 g/mol
LogP5.70
Rot. Bonds29

About 21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid

21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid (PubChem CID 58249220) has the molecular formula C27H52O7 and a molecular weight of 488.71 g/mol. Its IUPAC name is 21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid.

Molecular Properties

Compound Name21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
PubChem CID58249220
Molecular FormulaC27H52O7
Molecular Weight488.71 g/mol
Exact Mass488.37
IUPAC Name21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)CCCOCCOCCOCCO
InChIInChI=1S/C27H52O7/c28-19-21-33-23-25-34-24-22-32-20-15-17-26(29)16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-27(30)31/h28H,1-25H2,(H,30,31)
InChIKeyFRQNAZWVDVUVSG-UHFFFAOYSA-N
XLogP5.70
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
CID 159827287
8-(3-carboxypropoxy)octanoic acid
CID 154155651
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
24-(4-methoxybutoxy)-20-oxotetracosanoic acid
CID 58527676
15-hydroxy-6-oxopentadecanoic acid
CID 154126593
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538
6-[2-(2-hydroxyethoxy)ethylperoxy]-6-oxohexanoic acid
CID 88844301
8-hydroxy-6-oxooctanoic acid
CID 22280337
1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one
CID 159232604
dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid
CID 88843146
8-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]octanoic acid
CID 87833103

Frequently Asked Questions

What is the IUPAC name of 21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid?
The IUPAC name of 21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid (CID 58249220) is 21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid.
What is the SMILES notation for 21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid?
The canonical SMILES for 21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)CCCOCCOCCOCCO.
What is the InChIKey of 21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid?
The InChIKey is FRQNAZWVDVUVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O7/c28-19-21-33-23-25-34-24-22-32-20-15-17-26(29)16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-27(30)31/h28H,1-25H2,(H,30,31).
What are the key properties of 21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid?
21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid has a molecular weight of 488.71 g/mol, XLogP of 5.70, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid is sourced from PubChem (CID 58249220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).