methyl 2-cyclohexyl-3-oxobutanoate

C11H18O3 — CID 2757994

IUPACmethyl 2-cyclohexyl-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C1CCCCC1
InChIInChI=1S/C11H18O3/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3
InChIKeyNUGGQIWQPPASAV-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds3

About methyl 2-cyclohexyl-3-oxobutanoate

methyl 2-cyclohexyl-3-oxobutanoate (PubChem CID 2757994) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-cyclohexyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-cyclohexyl-3-oxobutanoate
PubChem CID2757994
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-cyclohexyl-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C1CCCCC1
InChIInChI=1S/C11H18O3/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3
InChIKeyNUGGQIWQPPASAV-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-cyclohexyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexyl-3-oxobutanoate?
The IUPAC name of methyl 2-cyclohexyl-3-oxobutanoate (CID 2757994) is methyl 2-cyclohexyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-cyclohexyl-3-oxobutanoate?
The canonical SMILES for methyl 2-cyclohexyl-3-oxobutanoate is COC(=O)C(C(C)=O)C1CCCCC1.
What is the InChIKey of methyl 2-cyclohexyl-3-oxobutanoate?
The InChIKey is NUGGQIWQPPASAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3.
What are the key properties of methyl 2-cyclohexyl-3-oxobutanoate?
methyl 2-cyclohexyl-3-oxobutanoate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexyl-3-oxobutanoate is sourced from PubChem (CID 2757994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).