ethyl 2,2,5,5-tetramethyl-4-oxohexanoate

C12H22O3 — CID 88882076

IUPACethyl 2,2,5,5-tetramethyl-4-oxohexanoate
SMILESCCOC(=O)C(C)(C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-7-15-10(14)12(5,6)8-9(13)11(2,3)4/h7-8H2,1-6H3
InChIKeyVZAWAMLFXTURCI-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds4

About ethyl 2,2,5,5-tetramethyl-4-oxohexanoate

ethyl 2,2,5,5-tetramethyl-4-oxohexanoate (PubChem CID 88882076) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2,2,5,5-tetramethyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2,2,5,5-tetramethyl-4-oxohexanoate
PubChem CID88882076
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2,2,5,5-tetramethyl-4-oxohexanoate
SMILESCCOC(=O)C(C)(C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-7-15-10(14)12(5,6)8-9(13)11(2,3)4/h7-8H2,1-6H3
InChIKeyVZAWAMLFXTURCI-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid
CID 134868896
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate
CID 142554526
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
CID 134256135
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,5,5-tetramethyl-4-oxohexanoate?
The IUPAC name of ethyl 2,2,5,5-tetramethyl-4-oxohexanoate (CID 88882076) is ethyl 2,2,5,5-tetramethyl-4-oxohexanoate.
What is the SMILES notation for ethyl 2,2,5,5-tetramethyl-4-oxohexanoate?
The canonical SMILES for ethyl 2,2,5,5-tetramethyl-4-oxohexanoate is CCOC(=O)C(C)(C)CC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2,2,5,5-tetramethyl-4-oxohexanoate?
The InChIKey is VZAWAMLFXTURCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-7-15-10(14)12(5,6)8-9(13)11(2,3)4/h7-8H2,1-6H3.
What are the key properties of ethyl 2,2,5,5-tetramethyl-4-oxohexanoate?
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,5,5-tetramethyl-4-oxohexanoate is sourced from PubChem (CID 88882076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).