21-ethoxy-21-oxohenicosanoic acid

C23H44O4 — CID 155487301

IUPAC21-ethoxy-21-oxohenicosanoic acid
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H44O4/c1-2-27-23(26)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h2-21H2,1H3,(H,24,25)
InChIKeyFWIKGXZSUXAESX-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.05
Rot. Bonds21

About 21-ethoxy-21-oxohenicosanoic acid

21-ethoxy-21-oxohenicosanoic acid (PubChem CID 155487301) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 21-ethoxy-21-oxohenicosanoic acid.

Molecular Properties

Compound Name21-ethoxy-21-oxohenicosanoic acid
PubChem CID155487301
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name21-ethoxy-21-oxohenicosanoic acid
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H44O4/c1-2-27-23(26)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h2-21H2,1H3,(H,24,25)
InChIKeyFWIKGXZSUXAESX-UHFFFAOYSA-N
XLogP7.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

23-ethoxy-23-oxotricosanoic acid
CID 67326593
ethyl octanoate;octanoic acid
CID 18625122
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
9-(3-ethoxy-3-oxopropoxy)-9-oxononanoic acid
CID 152519011
diethyl icosanedioate
CID 5058538
diethyl decanedioate;propanedioic acid
CID 174518023
7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid
CID 155670667
diethyl hexanedioate
CID 160747628
nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate
CID 175591452
sodium;diethyl decanedioate;hydride
CID 173076435
1-chloropentane;7-ethoxy-7-oxoheptanoic acid
CID 175129053
1-chloropentane;8-ethoxy-8-oxooctanoic acid
CID 175130522

Frequently Asked Questions

What is the IUPAC name of 21-ethoxy-21-oxohenicosanoic acid?
The IUPAC name of 21-ethoxy-21-oxohenicosanoic acid (CID 155487301) is 21-ethoxy-21-oxohenicosanoic acid.
What is the SMILES notation for 21-ethoxy-21-oxohenicosanoic acid?
The canonical SMILES for 21-ethoxy-21-oxohenicosanoic acid is CCOC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 21-ethoxy-21-oxohenicosanoic acid?
The InChIKey is FWIKGXZSUXAESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-2-27-23(26)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h2-21H2,1H3,(H,24,25).
What are the key properties of 21-ethoxy-21-oxohenicosanoic acid?
21-ethoxy-21-oxohenicosanoic acid has a molecular weight of 384.60 g/mol, XLogP of 7.05, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethoxy-21-oxohenicosanoic acid is sourced from PubChem (CID 155487301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).