ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate

C11H18O4 — CID 124668599

IUPACethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
SMILESCCOC(=O)[C@@H](CC(=O)C(C)C)C(C)=O
InChIInChI=1S/C11H18O4/c1-5-15-11(14)9(8(4)12)6-10(13)7(2)3/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyBKHACZOBFRNOBG-VIFPVBQESA-N
MW214.26 g/mol
LogP1.37
Rot. Bonds6

About ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate

ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate (PubChem CID 124668599) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
PubChem CID124668599
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
SMILESCCOC(=O)[C@@H](CC(=O)C(C)C)C(C)=O
InChIInChI=1S/C11H18O4/c1-5-15-11(14)9(8(4)12)6-10(13)7(2)3/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyBKHACZOBFRNOBG-VIFPVBQESA-N
XLogP1.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyl-4-oxononanoate
CID 175253586
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
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ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate
CID 143523155
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
CID 134975282
ethyl 2-acetyl-8-methylnonanoate
CID 18370281
diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
CID 46779959
ethyl 2-acetyltridecanoate
CID 539486
ethyl 3-acetyl-2,5-dioxohexanoate
CID 105467441

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate?
The IUPAC name of ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate (CID 124668599) is ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate.
What is the SMILES notation for ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate?
The canonical SMILES for ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate is CCOC(=O)[C@@H](CC(=O)C(C)C)C(C)=O.
What is the InChIKey of ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate?
The InChIKey is BKHACZOBFRNOBG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18O4/c1-5-15-11(14)9(8(4)12)6-10(13)7(2)3/h7,9H,5-6H2,1-4H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate?
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate has a molecular weight of 214.26 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate is sourced from PubChem (CID 124668599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).