tert-butyl 2-(1-methylcyclopentyl)acetate

C12H22O2 — CID 13159329

IUPACtert-butyl 2-(1-methylcyclopentyl)acetate
SMILESCC1(CC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C12H22O2/c1-11(2,3)14-10(13)9-12(4)7-5-6-8-12/h5-9H2,1-4H3
InChIKeyWFIWOHUJVMMDOQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 2-(1-methylcyclopentyl)acetate

tert-butyl 2-(1-methylcyclopentyl)acetate (PubChem CID 13159329) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is tert-butyl 2-(1-methylcyclopentyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-methylcyclopentyl)acetate
PubChem CID13159329
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametert-butyl 2-(1-methylcyclopentyl)acetate
SMILESCC1(CC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C12H22O2/c1-11(2,3)14-10(13)9-12(4)7-5-6-8-12/h5-9H2,1-4H3
InChIKeyWFIWOHUJVMMDOQ-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-(1-methylcyclopentyl)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-(1-methylcyclopentyl)acetate?
The IUPAC name of tert-butyl 2-(1-methylcyclopentyl)acetate (CID 13159329) is tert-butyl 2-(1-methylcyclopentyl)acetate.
What is the SMILES notation for tert-butyl 2-(1-methylcyclopentyl)acetate?
The canonical SMILES for tert-butyl 2-(1-methylcyclopentyl)acetate is CC1(CC(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl 2-(1-methylcyclopentyl)acetate?
The InChIKey is WFIWOHUJVMMDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-11(2,3)14-10(13)9-12(4)7-5-6-8-12/h5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(1-methylcyclopentyl)acetate?
tert-butyl 2-(1-methylcyclopentyl)acetate has a molecular weight of 198.31 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methylcyclopentyl)acetate is sourced from PubChem (CID 13159329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).