tert-butyl 2-(4-formylcyclohexyl)acetate

C13H22O3 — CID 86602219

IUPACtert-butyl 2-(4-formylcyclohexyl)acetate
SMILESCC(C)(C)OC(=O)CC1CCC(C=O)CC1
InChIInChI=1S/C13H22O3/c1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10/h9-11H,4-8H2,1-3H3
InChIKeyGLBURLCWGNLUAV-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl 2-(4-formylcyclohexyl)acetate

tert-butyl 2-(4-formylcyclohexyl)acetate (PubChem CID 86602219) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 2-(4-formylcyclohexyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-formylcyclohexyl)acetate
PubChem CID86602219
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl 2-(4-formylcyclohexyl)acetate
SMILESCC(C)(C)OC(=O)CC1CCC(C=O)CC1
InChIInChI=1S/C13H22O3/c1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10/h9-11H,4-8H2,1-3H3
InChIKeyGLBURLCWGNLUAV-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-formylcyclohexyl)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 tert-butyl 2-(4-formylcyclohexyl)acetate?
The IUPAC name of tert-butyl 2-(4-formylcyclohexyl)acetate (CID 86602219) is tert-butyl 2-(4-formylcyclohexyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-formylcyclohexyl)acetate?
The canonical SMILES for tert-butyl 2-(4-formylcyclohexyl)acetate is CC(C)(C)OC(=O)CC1CCC(C=O)CC1.
What is the InChIKey of tert-butyl 2-(4-formylcyclohexyl)acetate?
The InChIKey is GLBURLCWGNLUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10/h9-11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-formylcyclohexyl)acetate?
tert-butyl 2-(4-formylcyclohexyl)acetate has a molecular weight of 226.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-formylcyclohexyl)acetate is sourced from PubChem (CID 86602219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).