ethyl 2-tert-butylcyclohexene-1-carboxylate

C13H22O2 — CID 118880831

IUPACethyl 2-tert-butylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C(C)(C)C)CCCC1
InChIInChI=1S/C13H22O2/c1-5-15-12(14)10-8-6-7-9-11(10)13(2,3)4/h5-9H2,1-4H3
InChIKeyQCJMZDHYCXQIBM-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds2

About ethyl 2-tert-butylcyclohexene-1-carboxylate

ethyl 2-tert-butylcyclohexene-1-carboxylate (PubChem CID 118880831) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl 2-tert-butylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butylcyclohexene-1-carboxylate
PubChem CID118880831
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl 2-tert-butylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C(C)(C)C)CCCC1
InChIInChI=1S/C13H22O2/c1-5-15-12(14)10-8-6-7-9-11(10)13(2,3)4/h5-9H2,1-4H3
InChIKeyQCJMZDHYCXQIBM-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2-tert-butylcyclohexene-1-carboxylate 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 ethyl 2-tert-butylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-tert-butylcyclohexene-1-carboxylate (CID 118880831) is ethyl 2-tert-butylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-tert-butylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-tert-butylcyclohexene-1-carboxylate is CCOC(=O)C1=C(C(C)(C)C)CCCC1.
What is the InChIKey of ethyl 2-tert-butylcyclohexene-1-carboxylate?
The InChIKey is QCJMZDHYCXQIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-12(14)10-8-6-7-9-11(10)13(2,3)4/h5-9H2,1-4H3.
What are the key properties of ethyl 2-tert-butylcyclohexene-1-carboxylate?
ethyl 2-tert-butylcyclohexene-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butylcyclohexene-1-carboxylate is sourced from PubChem (CID 118880831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).