ethyl 2-butyl-3-oxocyclopentane-1-carboxylate

C12H20O3 — CID 21443728

IUPACethyl 2-butyl-3-oxocyclopentane-1-carboxylate
SMILESCCCCC1C(=O)CCC1C(=O)OCC
InChIInChI=1S/C12H20O3/c1-3-5-6-9-10(7-8-11(9)13)12(14)15-4-2/h9-10H,3-8H2,1-2H3
InChIKeyZGCRIDHWXPOAJS-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-butyl-3-oxocyclopentane-1-carboxylate

ethyl 2-butyl-3-oxocyclopentane-1-carboxylate (PubChem CID 21443728) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-butyl-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-3-oxocyclopentane-1-carboxylate
PubChem CID21443728
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-butyl-3-oxocyclopentane-1-carboxylate
SMILESCCCCC1C(=O)CCC1C(=O)OCC
InChIInChI=1S/C12H20O3/c1-3-5-6-9-10(7-8-11(9)13)12(14)15-4-2/h9-10H,3-8H2,1-2H3
InChIKeyZGCRIDHWXPOAJS-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Hedione
CID 102861
Methyl dihydrojasmonate, trans-(-)-
CID 1738124
Methyl hexyl cyclopentanone carboxylate
CID 162249
Propyl 3-oxo-2-pentylcyclopentaneacetate
CID 11184378
Ethyl 3-oxocyclopentanecarboxylate
CID 223136
Ethyl 2-(2-oxocyclopentyl)acetate
CID 2723663
Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester
CID 11275881
Prohydrojasmon
CID 20056433
Methyl dihydrojasmonate, (+-)-trans-
CID 1738125
Methyl dihydrojasmonate, cis-(+)-
CID 1738122
Dimethyl 4-oxo-1,2-cyclopentanedicarboxylate
CID 4083807
1,2-dimethyl (1R,2S)-4-oxocyclopentane-1,2-dicarboxylate
CID 10899633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-butyl-3-oxocyclopentane-1-carboxylate (CID 21443728) is ethyl 2-butyl-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-butyl-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-butyl-3-oxocyclopentane-1-carboxylate is CCCCC1C(=O)CCC1C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-3-oxocyclopentane-1-carboxylate?
The InChIKey is ZGCRIDHWXPOAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-6-9-10(7-8-11(9)13)12(14)15-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-butyl-3-oxocyclopentane-1-carboxylate?
ethyl 2-butyl-3-oxocyclopentane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 21443728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).