ethyl 2,2-diethyl-3-oxohexanoate

C12H22O3 — CID 79554776

IUPACethyl 2,2-diethyl-3-oxohexanoate
SMILESCCCC(=O)C(CC)(CC)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-9-10(13)12(6-2,7-3)11(14)15-8-4/h5-9H2,1-4H3
InChIKeyZYNKOBRXVNNPQO-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.73
Rot. Bonds7

About ethyl 2,2-diethyl-3-oxohexanoate

ethyl 2,2-diethyl-3-oxohexanoate (PubChem CID 79554776) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2,2-diethyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2,2-diethyl-3-oxohexanoate
PubChem CID79554776
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2,2-diethyl-3-oxohexanoate
SMILESCCCC(=O)C(CC)(CC)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-9-10(13)12(6-2,7-3)11(14)15-8-4/h5-9H2,1-4H3
InChIKeyZYNKOBRXVNNPQO-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.73
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

methyl 2,2-diethyl-3-oxohexanoate
CID 79554520
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
3,3-diethylheptane-2,4-dione
CID 174496299
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium
CID 87974478
1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
CID 91734908
diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 103973022
3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
CID 91696123
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
CID 88520456
5,5-bis(hydroxymethyl)nonane-4,6-dione
CID 141214701
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethyl-3-oxohexanoate?
The IUPAC name of ethyl 2,2-diethyl-3-oxohexanoate (CID 79554776) is ethyl 2,2-diethyl-3-oxohexanoate.
What is the SMILES notation for ethyl 2,2-diethyl-3-oxohexanoate?
The canonical SMILES for ethyl 2,2-diethyl-3-oxohexanoate is CCCC(=O)C(CC)(CC)C(=O)OCC.
What is the InChIKey of ethyl 2,2-diethyl-3-oxohexanoate?
The InChIKey is ZYNKOBRXVNNPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-9-10(13)12(6-2,7-3)11(14)15-8-4/h5-9H2,1-4H3.
What are the key properties of ethyl 2,2-diethyl-3-oxohexanoate?
ethyl 2,2-diethyl-3-oxohexanoate has a molecular weight of 214.30 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethyl-3-oxohexanoate is sourced from PubChem (CID 79554776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).