2-bromo-20-ethoxy-20-oxoicosanoic acid

C22H41BrO4 — CID 175399012

IUPAC2-bromo-20-ethoxy-20-oxoicosanoic acid
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCC(Br)C(=O)O
InChIInChI=1S/C22H41BrO4/c1-2-27-21(24)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(23)22(25)26/h20H,2-19H2,1H3,(H,25,26)
InChIKeyAURUNOXIYBLMNC-UHFFFAOYSA-N
MW449.47 g/mol
LogP7.03
Rot. Bonds20

About 2-bromo-20-ethoxy-20-oxoicosanoic acid

2-bromo-20-ethoxy-20-oxoicosanoic acid (PubChem CID 175399012) has the molecular formula C22H41BrO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-bromo-20-ethoxy-20-oxoicosanoic acid.

Molecular Properties

Compound Name2-bromo-20-ethoxy-20-oxoicosanoic acid
PubChem CID175399012
Molecular FormulaC22H41BrO4
Molecular Weight449.47 g/mol
Exact Mass448.22
IUPAC Name2-bromo-20-ethoxy-20-oxoicosanoic acid
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCC(Br)C(=O)O
InChIInChI=1S/C22H41BrO4/c1-2-27-21(24)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(23)22(25)26/h20H,2-19H2,1H3,(H,25,26)
InChIKeyAURUNOXIYBLMNC-UHFFFAOYSA-N
XLogP7.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl icosanedioate
CID 5058538
ethyl 6-bromo-6-chlorohexanoate
CID 126750631
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 5-bromo-6-chloro-6-oxohexanoate
CID 24973390
diethyl hexanedioate
CID 160747628
ethyl 8,8-dichlorooctanoate
CID 141168236
(2R)-2-bromoundecanoic acid
CID 98062248
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
diethyl 4-methylhexadecanedioate
CID 87116556
ethyl 6-pentylpentadecanoate
CID 86165388
diethyl 2-methylicosanedioate
CID 87117877

Frequently Asked Questions

What is the IUPAC name of 2-bromo-20-ethoxy-20-oxoicosanoic acid?
The IUPAC name of 2-bromo-20-ethoxy-20-oxoicosanoic acid (CID 175399012) is 2-bromo-20-ethoxy-20-oxoicosanoic acid.
What is the SMILES notation for 2-bromo-20-ethoxy-20-oxoicosanoic acid?
The canonical SMILES for 2-bromo-20-ethoxy-20-oxoicosanoic acid is CCOC(=O)CCCCCCCCCCCCCCCCCC(Br)C(=O)O.
What is the InChIKey of 2-bromo-20-ethoxy-20-oxoicosanoic acid?
The InChIKey is AURUNOXIYBLMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41BrO4/c1-2-27-21(24)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(23)22(25)26/h20H,2-19H2,1H3,(H,25,26).
What are the key properties of 2-bromo-20-ethoxy-20-oxoicosanoic acid?
2-bromo-20-ethoxy-20-oxoicosanoic acid has a molecular weight of 449.47 g/mol, XLogP of 7.03, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-20-ethoxy-20-oxoicosanoic acid is sourced from PubChem (CID 175399012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).