[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate

C13H22O3 — CID 2750743

IUPAC[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate
SMILESCC(=O)OCC(=O)C1(C)CCC(C)C1(C)C
InChIInChI=1S/C13H22O3/c1-9-6-7-13(5,12(9,3)4)11(15)8-16-10(2)14/h9H,6-8H2,1-5H3
InChIKeyULLVLIKQBNKVSQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds3

About [2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate

[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate (PubChem CID 2750743) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate
PubChem CID2750743
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate
SMILESCC(=O)OCC(=O)C1(C)CCC(C)C1(C)C
InChIInChI=1S/C13H22O3/c1-9-6-7-13(5,12(9,3)4)11(15)8-16-10(2)14/h9H,6-8H2,1-5H3
InChIKeyULLVLIKQBNKVSQ-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate?
The IUPAC name of [2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate (CID 2750743) is [2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate.
What is the SMILES notation for [2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate?
The canonical SMILES for [2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate is CC(=O)OCC(=O)C1(C)CCC(C)C1(C)C.
What is the InChIKey of [2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate?
The InChIKey is ULLVLIKQBNKVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-6-7-13(5,12(9,3)4)11(15)8-16-10(2)14/h9H,6-8H2,1-5H3.
What are the key properties of [2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate?
[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate has a molecular weight of 226.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate is sourced from PubChem (CID 2750743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).