ethyl 4-methyl-2-oxoundecanoate

C14H26O3 — CID 134945646

IUPACethyl 4-methyl-2-oxoundecanoate
SMILESCCCCCCCC(C)CC(=O)C(=O)OCC
InChIInChI=1S/C14H26O3/c1-4-6-7-8-9-10-12(3)11-13(15)14(16)17-5-2/h12H,4-11H2,1-3H3
InChIKeyQUJILUWNHQBGCL-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.51
Rot. Bonds10

About ethyl 4-methyl-2-oxoundecanoate

ethyl 4-methyl-2-oxoundecanoate (PubChem CID 134945646) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxoundecanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxoundecanoate
PubChem CID134945646
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameethyl 4-methyl-2-oxoundecanoate
SMILESCCCCCCCC(C)CC(=O)C(=O)OCC
InChIInChI=1S/C14H26O3/c1-4-6-7-8-9-10-12(3)11-13(15)14(16)17-5-2/h12H,4-11H2,1-3H3
InChIKeyQUJILUWNHQBGCL-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.51
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 4-methyl-2-oxoundecanoate?
The IUPAC name of ethyl 4-methyl-2-oxoundecanoate (CID 134945646) is ethyl 4-methyl-2-oxoundecanoate.
What is the SMILES notation for ethyl 4-methyl-2-oxoundecanoate?
The canonical SMILES for ethyl 4-methyl-2-oxoundecanoate is CCCCCCCC(C)CC(=O)C(=O)OCC.
What is the InChIKey of ethyl 4-methyl-2-oxoundecanoate?
The InChIKey is QUJILUWNHQBGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-6-7-8-9-10-12(3)11-13(15)14(16)17-5-2/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-oxoundecanoate?
ethyl 4-methyl-2-oxoundecanoate has a molecular weight of 242.36 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxoundecanoate is sourced from PubChem (CID 134945646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).