2-ethyl-4-oxohexanoic acid

C8H14O3 — CID 71436970

IUPAC2-ethyl-4-oxohexanoic acid
SMILESCCC(=O)CC(CC)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-6(8(10)11)5-7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeySZOBLTWYVKACHP-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.47
Rot. Bonds5

About 2-ethyl-4-oxohexanoic acid

2-ethyl-4-oxohexanoic acid (PubChem CID 71436970) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-ethyl-4-oxohexanoic acid.

Molecular Properties

Compound Name2-ethyl-4-oxohexanoic acid
PubChem CID71436970
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-ethyl-4-oxohexanoic acid
SMILESCCC(=O)CC(CC)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-6(8(10)11)5-7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeySZOBLTWYVKACHP-UHFFFAOYSA-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

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Related Compounds

2-(hydroxymethyl)-4-oxohexanoic acid
CID 86044458
(2S)-2-ethylbutanedioic acid
CID 6997245
ethane;2-ethylbutanoic acid
CID 142229949
CID 87086045
CID 87086045
CID 123134376
CID 123134376
5-propanoylnonane-3,7-dione
CID 58659698
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
2-bromo-4-oxohexanoic acid
CID 150980972
4-(diethylamino)-2-ethyl-4-oxobutanoic acid
CID 112515205
2-ethyl-4-methoxycarbonyloxypent-4-enoic acid
CID 87402979
2-ethylpentanoic acid
CID 158993232

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-oxohexanoic acid?
The IUPAC name of 2-ethyl-4-oxohexanoic acid (CID 71436970) is 2-ethyl-4-oxohexanoic acid.
What is the SMILES notation for 2-ethyl-4-oxohexanoic acid?
The canonical SMILES for 2-ethyl-4-oxohexanoic acid is CCC(=O)CC(CC)C(=O)O.
What is the InChIKey of 2-ethyl-4-oxohexanoic acid?
The InChIKey is SZOBLTWYVKACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-6(8(10)11)5-7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-ethyl-4-oxohexanoic acid?
2-ethyl-4-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 2-ethyl-4-oxohexanoic acid is sourced from PubChem (CID 71436970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).