ethyl 20-chloro-20-oxoicosanoate

C22H41ClO3 — CID 177225860

IUPACethyl 20-chloro-20-oxoicosanoate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCCC(=O)Cl
InChIInChI=1S/C22H41ClO3/c1-2-26-22(25)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(23)24/h2-20H2,1H3
InChIKeySAJBEZLXFIEERJ-UHFFFAOYSA-N
MW389.02 g/mol
LogP7.34
Rot. Bonds20

About ethyl 20-chloro-20-oxoicosanoate

ethyl 20-chloro-20-oxoicosanoate (PubChem CID 177225860) has the molecular formula C22H41ClO3 and a molecular weight of 389.02 g/mol. Its IUPAC name is ethyl 20-chloro-20-oxoicosanoate.

Molecular Properties

Compound Nameethyl 20-chloro-20-oxoicosanoate
PubChem CID177225860
Molecular FormulaC22H41ClO3
Molecular Weight389.02 g/mol
Exact Mass388.27
IUPAC Nameethyl 20-chloro-20-oxoicosanoate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCCC(=O)Cl
InChIInChI=1S/C22H41ClO3/c1-2-26-22(25)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(23)24/h2-20H2,1H3
InChIKeySAJBEZLXFIEERJ-UHFFFAOYSA-N
XLogP7.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.02
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
butyl 9-chloro-9-oxononanoate
CID 11043595
ethyl decanoate;methanol
CID 161391102
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
dichloromethane;ethyl nonanoate;methanol
CID 87514149

Frequently Asked Questions

What is the IUPAC name of ethyl 20-chloro-20-oxoicosanoate?
The IUPAC name of ethyl 20-chloro-20-oxoicosanoate (CID 177225860) is ethyl 20-chloro-20-oxoicosanoate.
What is the SMILES notation for ethyl 20-chloro-20-oxoicosanoate?
The canonical SMILES for ethyl 20-chloro-20-oxoicosanoate is CCOC(=O)CCCCCCCCCCCCCCCCCCC(=O)Cl.
What is the InChIKey of ethyl 20-chloro-20-oxoicosanoate?
The InChIKey is SAJBEZLXFIEERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClO3/c1-2-26-22(25)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(23)24/h2-20H2,1H3.
What are the key properties of ethyl 20-chloro-20-oxoicosanoate?
ethyl 20-chloro-20-oxoicosanoate has a molecular weight of 389.02 g/mol, XLogP of 7.34, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 20-chloro-20-oxoicosanoate is sourced from PubChem (CID 177225860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).