4-cyclohexyl-3-methyl-4-oxobutanoic acid

C11H18O3 — CID 15053856

IUPAC4-cyclohexyl-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)C1CCCCC1
InChIInChI=1S/C11H18O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyTYCZIWKYKIIKCJ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.25
Rot. Bonds4

About 4-cyclohexyl-3-methyl-4-oxobutanoic acid

4-cyclohexyl-3-methyl-4-oxobutanoic acid (PubChem CID 15053856) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-cyclohexyl-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-cyclohexyl-3-methyl-4-oxobutanoic acid
PubChem CID15053856
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-cyclohexyl-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)C1CCCCC1
InChIInChI=1S/C11H18O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyTYCZIWKYKIIKCJ-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(cyclohexanecarbonylamino)butanoic acid
CID 51885508
1-cyclobutyl-2-methylbutan-1-one
CID 79446135
(2S)-1-cyclobutyl-2-methylbutan-1-one
CID 142214969
2-(cyclohexanecarbonyl)butanoic acid
CID 54295609
1-cyclohexyl-5-hydrazinyl-2-methylpentan-1-one
CID 54140875
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
1,3-di(cyclobutyl)-2-methylpropane-1,3-dione
CID 165484396
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
3-cyclohexyl-3-fluoropropanoic acid
CID 105435814
2-amino-1-cyclohexyl-3-methylpentan-1-one
CID 59078548
N-pentan-2-ylcyclohexanecarboxamide
CID 19916603

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-cyclohexyl-3-methyl-4-oxobutanoic acid (CID 15053856) is 4-cyclohexyl-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-cyclohexyl-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-cyclohexyl-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-methyl-4-oxobutanoic acid?
The InChIKey is TYCZIWKYKIIKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 4-cyclohexyl-3-methyl-4-oxobutanoic acid?
4-cyclohexyl-3-methyl-4-oxobutanoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 15053856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).