ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate

C16H24O5S — CID 3116061

IUPACethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C(C)=O)C(=O)CC1CC(C)SCC
InChIInChI=1S/C16H24O5S/c1-5-21-16(20)14-11(7-9(3)22-6-2)8-12(18)13(10(4)17)15(14)19/h9,11,13-14H,5-8H2,1-4H3
InChIKeyRTYSMJMWAJSKON-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.06
Rot. Bonds7

About ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate

ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate (PubChem CID 3116061) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate
PubChem CID3116061
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Nameethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C(C)=O)C(=O)CC1CC(C)SCC
InChIInChI=1S/C16H24O5S/c1-5-21-16(20)14-11(7-9(3)22-6-2)8-12(18)13(10(4)17)15(14)19/h9,11,13-14H,5-8H2,1-4H3
InChIKeyRTYSMJMWAJSKON-UHFFFAOYSA-N
XLogP2.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate (CID 3116061) is ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate is CCOC(=O)C1C(=O)C(C(C)=O)C(=O)CC1CC(C)SCC.
What is the InChIKey of ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate?
The InChIKey is RTYSMJMWAJSKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-5-21-16(20)14-11(7-9(3)22-6-2)8-12(18)13(10(4)17)15(14)19/h9,11,13-14H,5-8H2,1-4H3.
What are the key properties of ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate?
ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-6-(2-ethylsulfanylpropyl)-2,4-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 3116061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).