methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate

C16H20O3 — CID 155726489

IUPACmethyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate
SMILESCCc1ccccc1CC1CC(=O)C(C(=O)OC)C1
InChIInChI=1S/C16H20O3/c1-3-12-6-4-5-7-13(12)8-11-9-14(15(17)10-11)16(18)19-2/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyMKVADMKLHYAVDO-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.56
Rot. Bonds4

About methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate

methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 155726489) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate
PubChem CID155726489
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate
SMILESCCc1ccccc1CC1CC(=O)C(C(=O)OC)C1
InChIInChI=1S/C16H20O3/c1-3-12-6-4-5-7-13(12)8-11-9-14(15(17)10-11)16(18)19-2/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyMKVADMKLHYAVDO-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate (CID 155726489) is methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate is CCc1ccccc1CC1CC(=O)C(C(=O)OC)C1.
What is the InChIKey of methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is MKVADMKLHYAVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-12-6-4-5-7-13(12)8-11-9-14(15(17)10-11)16(18)19-2/h4-7,11,14H,3,8-10H2,1-2H3.
What are the key properties of methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate?
methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-ethylphenyl)methyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 155726489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).