butanoic acid;2-ethyl-3-oxohexanoic acid

C12H22O5 — CID 175007474

IUPACbutanoic acid;2-ethyl-3-oxohexanoic acid
SMILESCCCC(=O)C(CC)C(=O)O.CCCC(=O)O
InChIInChI=1S/C8H14O3.C4H8O2/c1-3-5-7(9)6(4-2)8(10)11;1-2-3-4(5)6/h6H,3-5H2,1-2H3,(H,10,11);2-3H2,1H3,(H,5,6)
InChIKeyIOYNDIWJRWAWNG-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.34
Rot. Bonds7

About butanoic acid;2-ethyl-3-oxohexanoic acid

butanoic acid;2-ethyl-3-oxohexanoic acid (PubChem CID 175007474) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is butanoic acid;2-ethyl-3-oxohexanoic acid.

Molecular Properties

Compound Namebutanoic acid;2-ethyl-3-oxohexanoic acid
PubChem CID175007474
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namebutanoic acid;2-ethyl-3-oxohexanoic acid
SMILESCCCC(=O)C(CC)C(=O)O.CCCC(=O)O
InChIInChI=1S/C8H14O3.C4H8O2/c1-3-5-7(9)6(4-2)8(10)11;1-2-3-4(5)6/h6H,3-5H2,1-2H3,(H,10,11);2-3H2,1H3,(H,5,6)
InChIKeyIOYNDIWJRWAWNG-UHFFFAOYSA-N
XLogP2.34
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
chromium;2-ethyl-3-oxohexanoic acid
CID 172761906
2-ethyl-3-oxoicosanoic acid
CID 57213641
butanoic acid;2-methylpropanoic acid
CID 87150327
bis(2-ethyl-3-oxohexanoate);titanium(4+)
CID 175883309
butanoic acid;praseodymium
CID 88777452
CID 87408506
CID 87408506
butanoic acid;copper
CID 57425269
butanoic acid;dihydrochloride
CID 173423767
CID 88693438
CID 88693438
azane;butanoic acid
CID 175057491
dialuminum;butanoic acid
CID 175897781

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-ethyl-3-oxohexanoic acid?
The IUPAC name of butanoic acid;2-ethyl-3-oxohexanoic acid (CID 175007474) is butanoic acid;2-ethyl-3-oxohexanoic acid.
What is the SMILES notation for butanoic acid;2-ethyl-3-oxohexanoic acid?
The canonical SMILES for butanoic acid;2-ethyl-3-oxohexanoic acid is CCCC(=O)C(CC)C(=O)O.CCCC(=O)O.
What is the InChIKey of butanoic acid;2-ethyl-3-oxohexanoic acid?
The InChIKey is IOYNDIWJRWAWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C4H8O2/c1-3-5-7(9)6(4-2)8(10)11;1-2-3-4(5)6/h6H,3-5H2,1-2H3,(H,10,11);2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-ethyl-3-oxohexanoic acid?
butanoic acid;2-ethyl-3-oxohexanoic acid has a molecular weight of 246.30 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-ethyl-3-oxohexanoic acid is sourced from PubChem (CID 175007474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).