ethyl 2,4-dimethyl-3-oxohexanoate

C10H18O3 — CID 165012883

IUPACethyl 2,4-dimethyl-3-oxohexanoate
SMILESCCOC(=O)C(C)C(=O)C(C)CC
InChIInChI=1S/C10H18O3/c1-5-7(3)9(11)8(4)10(12)13-6-2/h7-8H,5-6H2,1-4H3
InChIKeyJYVKKFKVABYQTO-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.80
Rot. Bonds5

About ethyl 2,4-dimethyl-3-oxohexanoate

ethyl 2,4-dimethyl-3-oxohexanoate (PubChem CID 165012883) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-3-oxohexanoate
PubChem CID165012883
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 2,4-dimethyl-3-oxohexanoate
SMILESCCOC(=O)C(C)C(=O)C(C)CC
InChIInChI=1S/C10H18O3/c1-5-7(3)9(11)8(4)10(12)13-6-2/h7-8H,5-6H2,1-4H3
InChIKeyJYVKKFKVABYQTO-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.80
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

diethyl 2-(2-methylbutanoyl)propanedioate
CID 55230175
ethane;ethyl 2-methylbutanoate
CID 144747106
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
CID 134975282
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
1-O-ethyl 3-O-ethyl 2-methylpropanedioate
CID 123146505
ethyl 3-amino-2-ethylbutanoate
CID 123616344
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
potassium 3-ethoxy-2-methyl-3-oxopropanoate
CID 23679020
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
ethyl 2,3-dimethylpentanoate
CID 55255239

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-3-oxohexanoate?
The IUPAC name of ethyl 2,4-dimethyl-3-oxohexanoate (CID 165012883) is ethyl 2,4-dimethyl-3-oxohexanoate.
What is the SMILES notation for ethyl 2,4-dimethyl-3-oxohexanoate?
The canonical SMILES for ethyl 2,4-dimethyl-3-oxohexanoate is CCOC(=O)C(C)C(=O)C(C)CC.
What is the InChIKey of ethyl 2,4-dimethyl-3-oxohexanoate?
The InChIKey is JYVKKFKVABYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-7(3)9(11)8(4)10(12)13-6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-3-oxohexanoate?
ethyl 2,4-dimethyl-3-oxohexanoate has a molecular weight of 186.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-3-oxohexanoate is sourced from PubChem (CID 165012883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).