propan-2-yl 2-(4-oxocyclohexyl)acetate

C11H18O3 — CID 167515528

IUPACpropan-2-yl 2-(4-oxocyclohexyl)acetate
SMILESCC(C)OC(=O)CC1CCC(=O)CC1
InChIInChI=1S/C11H18O3/c1-8(2)14-11(13)7-9-3-5-10(12)6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyFHCBDONJZPTOAC-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds3

About propan-2-yl 2-(4-oxocyclohexyl)acetate

propan-2-yl 2-(4-oxocyclohexyl)acetate (PubChem CID 167515528) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is propan-2-yl 2-(4-oxocyclohexyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-oxocyclohexyl)acetate
PubChem CID167515528
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namepropan-2-yl 2-(4-oxocyclohexyl)acetate
SMILESCC(C)OC(=O)CC1CCC(=O)CC1
InChIInChI=1S/C11H18O3/c1-8(2)14-11(13)7-9-3-5-10(12)6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyFHCBDONJZPTOAC-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

Analyze propan-2-yl 2-(4-oxocyclohexyl)acetate 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 propan-2-yl 2-(4-oxocyclohexyl)acetate?
The IUPAC name of propan-2-yl 2-(4-oxocyclohexyl)acetate (CID 167515528) is propan-2-yl 2-(4-oxocyclohexyl)acetate.
What is the SMILES notation for propan-2-yl 2-(4-oxocyclohexyl)acetate?
The canonical SMILES for propan-2-yl 2-(4-oxocyclohexyl)acetate is CC(C)OC(=O)CC1CCC(=O)CC1.
What is the InChIKey of propan-2-yl 2-(4-oxocyclohexyl)acetate?
The InChIKey is FHCBDONJZPTOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)14-11(13)7-9-3-5-10(12)6-4-9/h8-9H,3-7H2,1-2H3.
What are the key properties of propan-2-yl 2-(4-oxocyclohexyl)acetate?
propan-2-yl 2-(4-oxocyclohexyl)acetate 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 propan-2-yl 2-(4-oxocyclohexyl)acetate is sourced from PubChem (CID 167515528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).