ethyl 2,2,5-trimethyl-4-oxohexanoate

C11H20O3 — CID 59702392

IUPACethyl 2,2,5-trimethyl-4-oxohexanoate
SMILESCCOC(=O)C(C)(C)CC(=O)C(C)C
InChIInChI=1S/C11H20O3/c1-6-14-10(13)11(4,5)7-9(12)8(2)3/h8H,6-7H2,1-5H3
InChIKeyBFRWVZGWVACWAS-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.19
Rot. Bonds5

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

ethyl 2,2,5-trimethyl-4-oxohexanoate (PubChem CID 59702392) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 2,2,5-trimethyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2,2,5-trimethyl-4-oxohexanoate
PubChem CID59702392
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 2,2,5-trimethyl-4-oxohexanoate
SMILESCCOC(=O)C(C)(C)CC(=O)C(C)C
InChIInChI=1S/C11H20O3/c1-6-14-10(13)11(4,5)7-9(12)8(2)3/h8H,6-7H2,1-5H3
InChIKeyBFRWVZGWVACWAS-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 5-amino-2,2,4-trimethylpentanoate
CID 123521553
ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate
CID 174727136
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
CID 134256135
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,5-trimethyl-4-oxohexanoate?
The IUPAC name of ethyl 2,2,5-trimethyl-4-oxohexanoate (CID 59702392) is ethyl 2,2,5-trimethyl-4-oxohexanoate.
What is the SMILES notation for ethyl 2,2,5-trimethyl-4-oxohexanoate?
The canonical SMILES for ethyl 2,2,5-trimethyl-4-oxohexanoate is CCOC(=O)C(C)(C)CC(=O)C(C)C.
What is the InChIKey of ethyl 2,2,5-trimethyl-4-oxohexanoate?
The InChIKey is BFRWVZGWVACWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-14-10(13)11(4,5)7-9(12)8(2)3/h8H,6-7H2,1-5H3.
What are the key properties of ethyl 2,2,5-trimethyl-4-oxohexanoate?
ethyl 2,2,5-trimethyl-4-oxohexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,5-trimethyl-4-oxohexanoate is sourced from PubChem (CID 59702392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).