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

C21H30O3 — CID 67668505

IUPACethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)Cc2c(C)cc(C)cc2C)CC(C)C(C)C1
InChIInChI=1S/C21H30O3/c1-7-24-20(23)21(11-16(5)17(6)12-21)19(22)10-18-14(3)8-13(2)9-15(18)4/h8-9,16-17H,7,10-12H2,1-6H3
InChIKeyAGHPEKWPIRVEKY-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.34
Rot. Bonds5

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

ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate (PubChem CID 67668505) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
PubChem CID67668505
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Nameethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)Cc2c(C)cc(C)cc2C)CC(C)C(C)C1
InChIInChI=1S/C21H30O3/c1-7-24-20(23)21(11-16(5)17(6)12-21)19(22)10-18-14(3)8-13(2)9-15(18)4/h8-9,16-17H,7,10-12H2,1-6H3
InChIKeyAGHPEKWPIRVEKY-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.34
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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Related Compounds

methyl 1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668185
3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid
CID 67668004
2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid
CID 139760976
1-(1-ethoxycyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116747686
ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate
CID 54042008
methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
CID 22124244
carbonic acid;1-(2-methylcyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70256242
1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid
CID 70256977
ethyl 1-amino-2,3-dimethylcyclobutane-1-carboxylate
CID 130703819
diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate
CID 12063565
1-(4-methoxycyclohexyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70255424
ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate
CID 165493227

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate (CID 67668505) is ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate is CCOC(=O)C1(C(=O)Cc2c(C)cc(C)cc2C)CC(C)C(C)C1.
What is the InChIKey of ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate?
The InChIKey is AGHPEKWPIRVEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-7-24-20(23)21(11-16(5)17(6)12-21)19(22)10-18-14(3)8-13(2)9-15(18)4/h8-9,16-17H,7,10-12H2,1-6H3.
What are the key properties of ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate?
ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 67668505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).