ethyl 2-ethyl-5-oxohexanoate

C10H18O3 — CID 12611239

IUPACethyl 2-ethyl-5-oxohexanoate
SMILESCCOC(=O)C(CC)CCC(C)=O
InChIInChI=1S/C10H18O3/c1-4-9(7-6-8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3
InChIKeyJEFIOQXDQXKAEP-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds6

About ethyl 2-ethyl-5-oxohexanoate

ethyl 2-ethyl-5-oxohexanoate (PubChem CID 12611239) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 2-ethyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-oxohexanoate
PubChem CID12611239
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 2-ethyl-5-oxohexanoate
SMILESCCOC(=O)C(CC)CCC(C)=O
InChIInChI=1S/C10H18O3/c1-4-9(7-6-8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3
InChIKeyJEFIOQXDQXKAEP-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-ethylhexanoate
CID 102916
Propan-2-yl 2-ethylhexanoate
CID 106701
Ethyl 2-acetylhexanoate
CID 95466
Cyclohexanepropanoic acid, 2-oxo-, methyl ester
CID 112036
Hexanoic acid, 2-ethylhexyl ester
CID 85994
Hexanoic acid, 4-methyl-, ethyl ester
CID 102647
Hexanoic acid, 2-ethyl-, butyl ester
CID 109380
Hexanoic acid, 2-ethyl-, C12-15-alkyl esters
CID 222339
Mono(2-ethyl-5-oxohexyl) adipate
CID 148780
Diethyl 2-acetylglutarate
CID 73915
Ethyl 3-oxocyclopentanecarboxylate
CID 223136
Methyl 4-oxocyclohexanecarboxylate
CID 226643

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-oxohexanoate?
The IUPAC name of ethyl 2-ethyl-5-oxohexanoate (CID 12611239) is ethyl 2-ethyl-5-oxohexanoate.
What is the SMILES notation for ethyl 2-ethyl-5-oxohexanoate?
The canonical SMILES for ethyl 2-ethyl-5-oxohexanoate is CCOC(=O)C(CC)CCC(C)=O.
What is the InChIKey of ethyl 2-ethyl-5-oxohexanoate?
The InChIKey is JEFIOQXDQXKAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-9(7-6-8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3.
What are the key properties of ethyl 2-ethyl-5-oxohexanoate?
ethyl 2-ethyl-5-oxohexanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-oxohexanoate is sourced from PubChem (CID 12611239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).