propyl 4-ethyl-2-methyl-5-oxohexanoate

C12H22O3 — CID 22979647

IUPACpropyl 4-ethyl-2-methyl-5-oxohexanoate
SMILESCCCOC(=O)C(C)CC(CC)C(C)=O
InChIInChI=1S/C12H22O3/c1-5-7-15-12(14)9(3)8-11(6-2)10(4)13/h9,11H,5-8H2,1-4H3
InChIKeyAQHVEUDNEDQQKO-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds7

About propyl 4-ethyl-2-methyl-5-oxohexanoate

propyl 4-ethyl-2-methyl-5-oxohexanoate (PubChem CID 22979647) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is propyl 4-ethyl-2-methyl-5-oxohexanoate.

Molecular Properties

Compound Namepropyl 4-ethyl-2-methyl-5-oxohexanoate
PubChem CID22979647
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namepropyl 4-ethyl-2-methyl-5-oxohexanoate
SMILESCCCOC(=O)C(C)CC(CC)C(C)=O
InChIInChI=1S/C12H22O3/c1-5-7-15-12(14)9(3)8-11(6-2)10(4)13/h9,11H,5-8H2,1-4H3
InChIKeyAQHVEUDNEDQQKO-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-ethylhexanoate
CID 102916
Ethyl 2-acetylhexanoate
CID 95466
Propan-2-yl 2-ethylhexanoate
CID 106701
Ethyl 5-oxohexanoate
CID 84130
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
1,3-Diethyl 2-(3-oxobutyl)propanedioate
CID 253183
1,4-Diethyl 2-(2-oxopropyl)butanedioate
CID 5463816

Frequently Asked Questions

What is the IUPAC name of propyl 4-ethyl-2-methyl-5-oxohexanoate?
The IUPAC name of propyl 4-ethyl-2-methyl-5-oxohexanoate (CID 22979647) is propyl 4-ethyl-2-methyl-5-oxohexanoate.
What is the SMILES notation for propyl 4-ethyl-2-methyl-5-oxohexanoate?
The canonical SMILES for propyl 4-ethyl-2-methyl-5-oxohexanoate is CCCOC(=O)C(C)CC(CC)C(C)=O.
What is the InChIKey of propyl 4-ethyl-2-methyl-5-oxohexanoate?
The InChIKey is AQHVEUDNEDQQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-15-12(14)9(3)8-11(6-2)10(4)13/h9,11H,5-8H2,1-4H3.
What are the key properties of propyl 4-ethyl-2-methyl-5-oxohexanoate?
propyl 4-ethyl-2-methyl-5-oxohexanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-ethyl-2-methyl-5-oxohexanoate is sourced from PubChem (CID 22979647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).