ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate

C10H14O3 — CID 13174431

IUPACethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate
SMILESCCOC(=O)CC1=CC(C)CC1=O
InChIInChI=1S/C10H14O3/c1-3-13-10(12)6-8-4-7(2)5-9(8)11/h4,7H,3,5-6H2,1-2H3
InChIKeyLBTYVJPOMWXNPP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds3

About ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate

ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate (PubChem CID 13174431) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate
PubChem CID13174431
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate
SMILESCCOC(=O)CC1=CC(C)CC1=O
InChIInChI=1S/C10H14O3/c1-3-13-10(12)6-8-4-7(2)5-9(8)11/h4,7H,3,5-6H2,1-2H3
InChIKeyLBTYVJPOMWXNPP-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate (CID 13174431) is ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate is CCOC(=O)CC1=CC(C)CC1=O.
What is the InChIKey of ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate?
The InChIKey is LBTYVJPOMWXNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-13-10(12)6-8-4-7(2)5-9(8)11/h4,7H,3,5-6H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate?
ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate is sourced from PubChem (CID 13174431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).