ethyl 2-tert-butylcyclopentane-1-carboxylate

C12H22O2 — CID 58974878

IUPACethyl 2-tert-butylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCCC1C(C)(C)C
InChIInChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10(9)12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyXQIDZDVBNSPKGM-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.01
Rot. Bonds2

About ethyl 2-tert-butylcyclopentane-1-carboxylate

ethyl 2-tert-butylcyclopentane-1-carboxylate (PubChem CID 58974878) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 2-tert-butylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butylcyclopentane-1-carboxylate
PubChem CID58974878
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 2-tert-butylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCCC1C(C)(C)C
InChIInChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10(9)12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyXQIDZDVBNSPKGM-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2-tert-butylcyclopentane-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-butylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-tert-butylcyclopentane-1-carboxylate (CID 58974878) is ethyl 2-tert-butylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-tert-butylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-tert-butylcyclopentane-1-carboxylate is CCOC(=O)C1CCCC1C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butylcyclopentane-1-carboxylate?
The InChIKey is XQIDZDVBNSPKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10(9)12(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-tert-butylcyclopentane-1-carboxylate?
ethyl 2-tert-butylcyclopentane-1-carboxylate has a molecular weight of 198.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butylcyclopentane-1-carboxylate is sourced from PubChem (CID 58974878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).