ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate

C20H28O3 — CID 57051931

IUPACethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(=O)C(C)c2c(C)cc(C)cc2C)C1
InChIInChI=1S/C20H28O3/c1-6-23-20(22)17-8-7-16(11-17)19(21)15(5)18-13(3)9-12(2)10-14(18)4/h9-10,15-17H,6-8,11H2,1-5H3
InChIKeyXUVFORIJVAFWIM-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.26
Rot. Bonds5

About ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate

ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate (PubChem CID 57051931) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate
PubChem CID57051931
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Nameethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(=O)C(C)c2c(C)cc(C)cc2C)C1
InChIInChI=1S/C20H28O3/c1-6-23-20(22)17-8-7-16(11-17)19(21)15(5)18-13(3)9-12(2)10-14(18)4/h9-10,15-17H,6-8,11H2,1-5H3
InChIKeyXUVFORIJVAFWIM-UHFFFAOYSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate (CID 57051931) is ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate is CCOC(=O)C1CCC(C(=O)C(C)c2c(C)cc(C)cc2C)C1.
What is the InChIKey of ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate?
The InChIKey is XUVFORIJVAFWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-23-20(22)17-8-7-16(11-17)19(21)15(5)18-13(3)9-12(2)10-14(18)4/h9-10,15-17H,6-8,11H2,1-5H3.
What are the key properties of ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate?
ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 57051931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).