ethyl 2-methyl-3-oxocyclopentane-1-carboxylate

C9H14O3 — CID 550243

IUPACethyl 2-methyl-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C1C
InChIInChI=1S/C9H14O3/c1-3-12-9(11)7-4-5-8(10)6(7)2/h6-7H,3-5H2,1-2H3
InChIKeyXJBOODCLUPPCOG-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds2

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

ethyl 2-methyl-3-oxocyclopentane-1-carboxylate (PubChem CID 550243) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxocyclopentane-1-carboxylate
PubChem CID550243
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2-methyl-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C1C
InChIInChI=1S/C9H14O3/c1-3-12-9(11)7-4-5-8(10)6(7)2/h6-7H,3-5H2,1-2H3
InChIKeyXJBOODCLUPPCOG-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
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
Ethyl 2-methyl-5-oxocyclopentane-1-carboxylate
CID 560131
Prohydrojasmon
CID 20056433
(1R,2S)-2-methyl-3-oxocyclopentane-1-carboxylic acid
CID 13877264
Methyl dihydrojasmonate, (+-)-trans-
CID 1738125
Methyl dihydrojasmonate, cis-(+)-
CID 1738122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-methyl-3-oxocyclopentane-1-carboxylate (CID 550243) is ethyl 2-methyl-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-oxocyclopentane-1-carboxylate is CCOC(=O)C1CCC(=O)C1C.
What is the InChIKey of ethyl 2-methyl-3-oxocyclopentane-1-carboxylate?
The InChIKey is XJBOODCLUPPCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-12-9(11)7-4-5-8(10)6(7)2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-oxocyclopentane-1-carboxylate?
ethyl 2-methyl-3-oxocyclopentane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 550243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).