ethyl 2-acetyl-2-methyl-5-oxohexanoate

C11H18O4 — CID 10910891

IUPACethyl 2-acetyl-2-methyl-5-oxohexanoate
SMILESCCOC(=O)C(C)(CCC(C)=O)C(C)=O
InChIInChI=1S/C11H18O4/c1-5-15-10(14)11(4,9(3)13)7-6-8(2)12/h5-7H2,1-4H3
InChIKeyCNZDATVMDLHXGZ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.51
Rot. Bonds6

About ethyl 2-acetyl-2-methyl-5-oxohexanoate

ethyl 2-acetyl-2-methyl-5-oxohexanoate (PubChem CID 10910891) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-acetyl-2-methyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-methyl-5-oxohexanoate
PubChem CID10910891
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2-acetyl-2-methyl-5-oxohexanoate
SMILESCCOC(=O)C(C)(CCC(C)=O)C(C)=O
InChIInChI=1S/C11H18O4/c1-5-15-10(14)11(4,9(3)13)7-6-8(2)12/h5-7H2,1-4H3
InChIKeyCNZDATVMDLHXGZ-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-methyl-5-oxohexanoate?
The IUPAC name of ethyl 2-acetyl-2-methyl-5-oxohexanoate (CID 10910891) is ethyl 2-acetyl-2-methyl-5-oxohexanoate.
What is the SMILES notation for ethyl 2-acetyl-2-methyl-5-oxohexanoate?
The canonical SMILES for ethyl 2-acetyl-2-methyl-5-oxohexanoate is CCOC(=O)C(C)(CCC(C)=O)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-2-methyl-5-oxohexanoate?
The InChIKey is CNZDATVMDLHXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-15-10(14)11(4,9(3)13)7-6-8(2)12/h5-7H2,1-4H3.
What are the key properties of ethyl 2-acetyl-2-methyl-5-oxohexanoate?
ethyl 2-acetyl-2-methyl-5-oxohexanoate has a molecular weight of 214.26 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-methyl-5-oxohexanoate is sourced from PubChem (CID 10910891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).