ethyl 5-oxodecanoate

C12H22O3 — CID 3022909

IUPACethyl 5-oxodecanoate
SMILESCCCCCC(=O)CCCC(=O)OCC
InChIInChI=1S/C12H22O3/c1-3-5-6-8-11(13)9-7-10-12(14)15-4-2/h3-10H2,1-2H3
InChIKeyZAHUTEIIIFGYHV-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.87
Rot. Bonds9

About ethyl 5-oxodecanoate

ethyl 5-oxodecanoate (PubChem CID 3022909) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 5-oxodecanoate.

Molecular Properties

Compound Nameethyl 5-oxodecanoate
PubChem CID3022909
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 5-oxodecanoate
SMILESCCCCCC(=O)CCCC(=O)OCC
InChIInChI=1S/C12H22O3/c1-3-5-6-8-11(13)9-7-10-12(14)15-4-2/h3-10H2,1-2H3
InChIKeyZAHUTEIIIFGYHV-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxodecanoate?
The IUPAC name of ethyl 5-oxodecanoate (CID 3022909) is ethyl 5-oxodecanoate.
What is the SMILES notation for ethyl 5-oxodecanoate?
The canonical SMILES for ethyl 5-oxodecanoate is CCCCCC(=O)CCCC(=O)OCC.
What is the InChIKey of ethyl 5-oxodecanoate?
The InChIKey is ZAHUTEIIIFGYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-6-8-11(13)9-7-10-12(14)15-4-2/h3-10H2,1-2H3.
What are the key properties of ethyl 5-oxodecanoate?
ethyl 5-oxodecanoate has a molecular weight of 214.30 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxodecanoate is sourced from PubChem (CID 3022909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).