ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C22H28O6S — CID 21491899

IUPACethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(OCCSCCOC(C)=O)CC1c1ccc(C)cc1
InChIInChI=1S/C22H28O6S/c1-4-26-22(25)21-19(17-7-5-15(2)6-8-17)13-18(14-20(21)24)28-10-12-29-11-9-27-16(3)23/h5-8,14,19,21H,4,9-13H2,1-3H3
InChIKeyDJSKHOCFQYTCQC-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.43
Rot. Bonds10

About ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 21491899) has the molecular formula C22H28O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID21491899
Molecular FormulaC22H28O6S
Molecular Weight420.53 g/mol
Exact Mass420.16
IUPAC Nameethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(OCCSCCOC(C)=O)CC1c1ccc(C)cc1
InChIInChI=1S/C22H28O6S/c1-4-26-22(25)21-19(17-7-5-15(2)6-8-17)13-18(14-20(21)24)28-10-12-29-11-9-27-16(3)23/h5-8,14,19,21H,4,9-13H2,1-3H3
InChIKeyDJSKHOCFQYTCQC-UHFFFAOYSA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 21491899) is ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(OCCSCCOC(C)=O)CC1c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is DJSKHOCFQYTCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6S/c1-4-26-22(25)21-19(17-7-5-15(2)6-8-17)13-18(14-20(21)24)28-10-12-29-11-9-27-16(3)23/h5-8,14,19,21H,4,9-13H2,1-3H3.
What are the key properties of ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 21491899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).