(2S)-2-ethyl-3-oxohexanoic acid

C8H14O3 — CID 92975200

IUPAC(2S)-2-ethyl-3-oxohexanoic acid
SMILESCCCC(=O)[C@H](CC)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-5-7(9)6(4-2)8(10)11/h6H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1
InChIKeyDKHKWOWKZHBBGV-LURJTMIESA-N
MW158.20 g/mol
LogP1.47
Rot. Bonds5

About (2S)-2-ethyl-3-oxohexanoic acid

(2S)-2-ethyl-3-oxohexanoic acid (PubChem CID 92975200) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (2S)-2-ethyl-3-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-3-oxohexanoic acid
PubChem CID92975200
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(2S)-2-ethyl-3-oxohexanoic acid
SMILESCCCC(=O)[C@H](CC)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-5-7(9)6(4-2)8(10)11/h6H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1
InChIKeyDKHKWOWKZHBBGV-LURJTMIESA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chromium;2-ethyl-3-oxohexanoic acid
CID 172761906
butanoic acid;2-ethyl-3-oxohexanoic acid
CID 175007474
2-ethyl-3-oxoicosanoic acid
CID 57213641
bis(2-ethyl-3-oxohexanoate);titanium(4+)
CID 175883309
[(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium
CID 95049001
2-[(2S)-2-amino-3-oxohexyl]propanedioic acid
CID 175715346
potassium;sodium;2-ethylpropanedioic acid;hydride
CID 174967911
(3R)-3-bromoheptan-4-one
CID 86325268
2-ethylpropanedioic acid;tetrapropylazanium
CID 87067032
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
ethyl 2-ethyl-3-oxoheptanoate
CID 13421736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-3-oxohexanoic acid?
The IUPAC name of (2S)-2-ethyl-3-oxohexanoic acid (CID 92975200) is (2S)-2-ethyl-3-oxohexanoic acid.
What is the SMILES notation for (2S)-2-ethyl-3-oxohexanoic acid?
The canonical SMILES for (2S)-2-ethyl-3-oxohexanoic acid is CCCC(=O)[C@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-ethyl-3-oxohexanoic acid?
The InChIKey is DKHKWOWKZHBBGV-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-7(9)6(4-2)8(10)11/h6H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-2-ethyl-3-oxohexanoic acid?
(2S)-2-ethyl-3-oxohexanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-3-oxohexanoic acid is sourced from PubChem (CID 92975200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).