ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate

C16H20O4 — CID 19077654

IUPACethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(COCc2ccccc2)C1=O
InChIInChI=1S/C16H20O4/c1-2-20-16(18)14-9-8-13(15(14)17)11-19-10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3
InChIKeyZQYOBVCDJSIWJM-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate

ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate (PubChem CID 19077654) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate
PubChem CID19077654
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(COCc2ccccc2)C1=O
InChIInChI=1S/C16H20O4/c1-2-20-16(18)14-9-8-13(15(14)17)11-19-10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3
InChIKeyZQYOBVCDJSIWJM-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate (CID 19077654) is ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate is CCOC(=O)C1CCC(COCc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate?
The InChIKey is ZQYOBVCDJSIWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-20-16(18)14-9-8-13(15(14)17)11-19-10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3.
What are the key properties of ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate?
ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 19077654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).