ethyl 2-oxodecanoate

C12H22O3 — CID 12750087

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

About ethyl 2-oxodecanoate

ethyl 2-oxodecanoate (PubChem CID 12750087) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2-oxodecanoate.

Molecular Properties

Compound Nameethyl 2-oxodecanoate
PubChem CID12750087
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2-oxodecanoate
SMILESCCCCCCCCC(=O)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-3-5-6-7-8-9-10-11(13)12(14)15-4-2/h3-10H2,1-2H3
InChIKeyOCUDNGDEJLEQFG-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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxodecanoate?
The IUPAC name of ethyl 2-oxodecanoate (CID 12750087) is ethyl 2-oxodecanoate.
What is the SMILES notation for ethyl 2-oxodecanoate?
The canonical SMILES for ethyl 2-oxodecanoate is CCCCCCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-oxodecanoate?
The InChIKey is OCUDNGDEJLEQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-6-7-8-9-10-11(13)12(14)15-4-2/h3-10H2,1-2H3.
What are the key properties of ethyl 2-oxodecanoate?
ethyl 2-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 2-oxodecanoate is sourced from PubChem (CID 12750087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).