tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate

C13H22O3 — CID 135061090

IUPACtert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate
SMILESCC(C)C1(C(=O)OC(C)(C)C)CCC(=O)C1
InChIInChI=1S/C13H22O3/c1-9(2)13(7-6-10(14)8-13)11(15)16-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyCMXJXMHBAFAYTH-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate

tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate (PubChem CID 135061090) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate
PubChem CID135061090
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate
SMILESCC(C)C1(C(=O)OC(C)(C)C)CCC(=O)C1
InChIInChI=1S/C13H22O3/c1-9(2)13(7-6-10(14)8-13)11(15)16-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyCMXJXMHBAFAYTH-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate (CID 135061090) is tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate is CC(C)C1(C(=O)OC(C)(C)C)CCC(=O)C1.
What is the InChIKey of tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate?
The InChIKey is CMXJXMHBAFAYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)13(7-6-10(14)8-13)11(15)16-12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate?
tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 135061090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).