(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate

C11H18O3 — CID 127262385

IUPAC(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate
SMILESCC(C)(C=O)OC(=O)C1CCCCC1
InChIInChI=1S/C11H18O3/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyLBGXQEXBEKXIOK-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds3

About (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate

(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate (PubChem CID 127262385) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate
PubChem CID127262385
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate
SMILESCC(C)(C=O)OC(=O)C1CCCCC1
InChIInChI=1S/C11H18O3/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyLBGXQEXBEKXIOK-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl cyclododecanecarboxylate
CID 154013086
(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate
CID 89208476
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 4-cyclohexyloxycyclohexane-1-carboxylate
CID 139789040
ethane;methyl cyclohexanecarboxylate
CID 90871014
1-(cyclohexanecarbonyloxy)prop-1-enyl cyclohexanecarboxylate
CID 58321887
cyclooctanecarboperoxoic acid
CID 90238548
(hydroxyamino) cyclohexanecarboxylate
CID 149013635
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731
tert-butyl 2-cyclooctyl-2-oxoacetate
CID 141407895
(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 67912160
3,3-difluorobutan-2-yl cyclohexanecarboxylate
CID 67967114

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate?
The IUPAC name of (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate (CID 127262385) is (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate.
What is the SMILES notation for (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate?
The canonical SMILES for (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate is CC(C)(C=O)OC(=O)C1CCCCC1.
What is the InChIKey of (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate?
The InChIKey is LBGXQEXBEKXIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate?
(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate is sourced from PubChem (CID 127262385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).