methyl 2,2-diethyl-3-oxohexanoate

C11H20O3 — CID 79554520

IUPACmethyl 2,2-diethyl-3-oxohexanoate
SMILESCCCC(=O)C(CC)(CC)C(=O)OC
InChIInChI=1S/C11H20O3/c1-5-8-9(12)11(6-2,7-3)10(13)14-4/h5-8H2,1-4H3
InChIKeyIHTGZWAWRJPPFJ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds6

About methyl 2,2-diethyl-3-oxohexanoate

methyl 2,2-diethyl-3-oxohexanoate (PubChem CID 79554520) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 2,2-diethyl-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 2,2-diethyl-3-oxohexanoate
PubChem CID79554520
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 2,2-diethyl-3-oxohexanoate
SMILESCCCC(=O)C(CC)(CC)C(=O)OC
InChIInChI=1S/C11H20O3/c1-5-8-9(12)11(6-2,7-3)10(13)14-4/h5-8H2,1-4H3
InChIKeyIHTGZWAWRJPPFJ-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
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 2,2-diethyl-3-oxohexanoate
CID 79554776
3,3-diethylheptane-2,4-dione
CID 174496299
butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium
CID 87974478
3,3-diethylheptane-2,4-dione;propanedioic acid
CID 175306786
5,5-bis(hydroxymethyl)nonane-4,6-dione
CID 141214701
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
2,2-dibromo-1,1-dimethoxyhexan-3-one
CID 10734293
5,5-dimethoxyoctan-4-one
CID 15697897
tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate
CID 121011393
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-diethyl-3-oxohexanoate?
The IUPAC name of methyl 2,2-diethyl-3-oxohexanoate (CID 79554520) is methyl 2,2-diethyl-3-oxohexanoate.
What is the SMILES notation for methyl 2,2-diethyl-3-oxohexanoate?
The canonical SMILES for methyl 2,2-diethyl-3-oxohexanoate is CCCC(=O)C(CC)(CC)C(=O)OC.
What is the InChIKey of methyl 2,2-diethyl-3-oxohexanoate?
The InChIKey is IHTGZWAWRJPPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-8-9(12)11(6-2,7-3)10(13)14-4/h5-8H2,1-4H3.
What are the key properties of methyl 2,2-diethyl-3-oxohexanoate?
methyl 2,2-diethyl-3-oxohexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diethyl-3-oxohexanoate is sourced from PubChem (CID 79554520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).