ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate

C13H24O4 — CID 116774844

IUPACethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(C)(CC)OCC
InChIInChI=1S/C13H24O4/c1-7-13(6,17-9-3)10(14)12(4,5)11(15)16-8-2/h7-9H2,1-6H3
InChIKeyLFKVMVWVANRRNA-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.35
Rot. Bonds7

About ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate

ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate (PubChem CID 116774844) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate
PubChem CID116774844
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(C)(CC)OCC
InChIInChI=1S/C13H24O4/c1-7-13(6,17-9-3)10(14)12(4,5)11(15)16-8-2/h7-9H2,1-6H3
InChIKeyLFKVMVWVANRRNA-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.35
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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Related Compounds

ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate
CID 116774851
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
diethyl 2-methyl-2-(trideuteriomethyl)propanedioate
CID 151989927
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 6420926
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
3-ethoxy-3,5-dimethylheptan-4-one
CID 116746837

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate?
The IUPAC name of ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate (CID 116774844) is ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate.
What is the SMILES notation for ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate?
The canonical SMILES for ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate is CCOC(=O)C(C)(C)C(=O)C(C)(CC)OCC.
What is the InChIKey of ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate?
The InChIKey is LFKVMVWVANRRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-13(6,17-9-3)10(14)12(4,5)11(15)16-8-2/h7-9H2,1-6H3.
What are the key properties of ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate?
ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate has a molecular weight of 244.33 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate is sourced from PubChem (CID 116774844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).