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

C11H20O3 — CID 63717246

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

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

ethyl 2,2,4-trimethyl-3-oxohexanoate (PubChem CID 63717246) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 2,2,4-trimethyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2,2,4-trimethyl-3-oxohexanoate
PubChem CID63717246
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 2,2,4-trimethyl-3-oxohexanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(C)CC
InChIInChI=1S/C11H20O3/c1-6-8(3)9(12)11(4,5)10(13)14-7-2/h8H,6-7H2,1-5H3
InChIKeyBLGZHSOSBVDCKR-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

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methoxy-2,2-dimethyl-3-oxopentanoate
CID 79616726
diethyl 2-methyl-2-(trideuteriomethyl)propanedioate
CID 151989927
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate
CID 88983185
ethyl 2-ethyl-2-hydroxy-3-methylpentanoate
CID 79298792
3-ethoxy-3,5-dimethylheptan-4-one
CID 116746837
diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
CID 103972944
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
ethyl 2-[(2R)-butan-2-yl]sulfanyl-2-methylpropanoate
CID 59267905
ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
CID 65127679
ethyl 2-ethoxy-2,3-dimethylpentanoate
CID 140976070

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,4-trimethyl-3-oxohexanoate?
The IUPAC name of ethyl 2,2,4-trimethyl-3-oxohexanoate (CID 63717246) is ethyl 2,2,4-trimethyl-3-oxohexanoate.
What is the SMILES notation for ethyl 2,2,4-trimethyl-3-oxohexanoate?
The canonical SMILES for ethyl 2,2,4-trimethyl-3-oxohexanoate is CCOC(=O)C(C)(C)C(=O)C(C)CC.
What is the InChIKey of ethyl 2,2,4-trimethyl-3-oxohexanoate?
The InChIKey is BLGZHSOSBVDCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-8(3)9(12)11(4,5)10(13)14-7-2/h8H,6-7H2,1-5H3.
What are the key properties of ethyl 2,2,4-trimethyl-3-oxohexanoate?
ethyl 2,2,4-trimethyl-3-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 2,2,4-trimethyl-3-oxohexanoate is sourced from PubChem (CID 63717246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).