3-cyclohexyl-2-oxobutanoic acid

C10H16O3 — CID 13391916

IUPAC3-cyclohexyl-2-oxobutanoic acid
SMILESCC(C(=O)C(=O)O)C1CCCCC1
InChIInChI=1S/C10H16O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyOFHBDYYVKCVFQL-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds3

About 3-cyclohexyl-2-oxobutanoic acid

3-cyclohexyl-2-oxobutanoic acid (PubChem CID 13391916) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-cyclohexyl-2-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-oxobutanoic acid
PubChem CID13391916
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-cyclohexyl-2-oxobutanoic acid
SMILESCC(C(=O)C(=O)O)C1CCCCC1
InChIInChI=1S/C10H16O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyOFHBDYYVKCVFQL-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(1-cyclohexylethyl)but-2-enedioic acid
CID 67547723
2-cyclohexyl-4-methylpentan-3-one
CID 14086898
2-cyclohexylpropanoyl chloride
CID 3016042
2-cyclohexylpropanoyl 2-cyclohexylpropanoate
CID 88630041
2-cyclopentylpropanoyl chloride
CID 18426767
lithium;2-cyclohexylpropanamide;hydride
CID 173193796
2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid
CID 91274139
2-cyclohexyl-N-methylpropanamide;ethane
CID 143855673
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
2,4-dicyclohexylpentan-3-ylidenezirconium(2+)
CID 23078765
2-cyclohexyl-N-methylpropanehydrazide
CID 116845848
2-cyclohexyl-2-propan-2-ylsulfanylacetic acid
CID 82932331

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-oxobutanoic acid?
The IUPAC name of 3-cyclohexyl-2-oxobutanoic acid (CID 13391916) is 3-cyclohexyl-2-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-oxobutanoic acid?
The canonical SMILES for 3-cyclohexyl-2-oxobutanoic acid is CC(C(=O)C(=O)O)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-oxobutanoic acid?
The InChIKey is OFHBDYYVKCVFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,12,13).
What are the key properties of 3-cyclohexyl-2-oxobutanoic acid?
3-cyclohexyl-2-oxobutanoic acid has a molecular weight of 184.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-oxobutanoic acid is sourced from PubChem (CID 13391916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).