ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate

C14H16O3 — CID 10752037

IUPACethyl 2-oxo-1-phenylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCCC1=O
InChIInChI=1S/C14H16O3/c1-2-17-13(16)14(10-6-9-12(14)15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyHMUWPEMHZJEZHY-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.24
Rot. Bonds3

About ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate

ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate (PubChem CID 10752037) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-phenylcyclopentane-1-carboxylate
PubChem CID10752037
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 2-oxo-1-phenylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCCC1=O
InChIInChI=1S/C14H16O3/c1-2-17-13(16)14(10-6-9-12(14)15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyHMUWPEMHZJEZHY-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate (CID 10752037) is ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate is CCOC(=O)C1(c2ccccc2)CCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate?
The InChIKey is HMUWPEMHZJEZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-17-13(16)14(10-6-9-12(14)15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate?
ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 10752037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).