methyl 4,4-diethyl-2-oxohexanoate

C11H20O3 — CID 58807541

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

About methyl 4,4-diethyl-2-oxohexanoate

methyl 4,4-diethyl-2-oxohexanoate (PubChem CID 58807541) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 4,4-diethyl-2-oxohexanoate.

Molecular Properties

Compound Namemethyl 4,4-diethyl-2-oxohexanoate
PubChem CID58807541
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 4,4-diethyl-2-oxohexanoate
SMILESCCC(CC)(CC)CC(=O)C(=O)OC
InChIInChI=1S/C11H20O3/c1-5-11(6-2,7-3)8-9(12)10(13)14-4/h5-8H2,1-4H3
InChIKeyTYNYPVIFLVGHAB-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': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-diethyl-2-oxohexanoate?
The IUPAC name of methyl 4,4-diethyl-2-oxohexanoate (CID 58807541) is methyl 4,4-diethyl-2-oxohexanoate.
What is the SMILES notation for methyl 4,4-diethyl-2-oxohexanoate?
The canonical SMILES for methyl 4,4-diethyl-2-oxohexanoate is CCC(CC)(CC)CC(=O)C(=O)OC.
What is the InChIKey of methyl 4,4-diethyl-2-oxohexanoate?
The InChIKey is TYNYPVIFLVGHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-11(6-2,7-3)8-9(12)10(13)14-4/h5-8H2,1-4H3.
What are the key properties of methyl 4,4-diethyl-2-oxohexanoate?
methyl 4,4-diethyl-2-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 4,4-diethyl-2-oxohexanoate is sourced from PubChem (CID 58807541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).