ethyl 2,2-diethyl-5-oxohexanoate

C12H22O3 — CID 174926331

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

About ethyl 2,2-diethyl-5-oxohexanoate

ethyl 2,2-diethyl-5-oxohexanoate (PubChem CID 174926331) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2,2-diethyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2,2-diethyl-5-oxohexanoate
PubChem CID174926331
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2,2-diethyl-5-oxohexanoate
SMILESCCOC(=O)C(CC)(CC)CCC(C)=O
InChIInChI=1S/C12H22O3/c1-5-12(6-2,9-8-10(4)13)11(14)15-7-3/h5-9H2,1-4H3
InChIKeyHPXNYWVEAXLIDM-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethyl-5-oxohexanoate?
The IUPAC name of ethyl 2,2-diethyl-5-oxohexanoate (CID 174926331) is ethyl 2,2-diethyl-5-oxohexanoate.
What is the SMILES notation for ethyl 2,2-diethyl-5-oxohexanoate?
The canonical SMILES for ethyl 2,2-diethyl-5-oxohexanoate is CCOC(=O)C(CC)(CC)CCC(C)=O.
What is the InChIKey of ethyl 2,2-diethyl-5-oxohexanoate?
The InChIKey is HPXNYWVEAXLIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-12(6-2,9-8-10(4)13)11(14)15-7-3/h5-9H2,1-4H3.
What are the key properties of ethyl 2,2-diethyl-5-oxohexanoate?
ethyl 2,2-diethyl-5-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-5-oxohexanoate is sourced from PubChem (CID 174926331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).