ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate

C16H28O5S — CID 58125730

IUPACethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CCC(CS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H28O5S/c1-5-21-15(18)10-14(17)13-8-6-12(7-9-13)11-22(19,20)16(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyULHOVJFKYSBYOP-UHFFFAOYSA-N
MW332.46 g/mol
LogP2.53
Rot. Bonds6

About ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate

ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate (PubChem CID 58125730) has the molecular formula C16H28O5S and a molecular weight of 332.46 g/mol. Its IUPAC name is ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate
PubChem CID58125730
Molecular FormulaC16H28O5S
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC Nameethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CCC(CS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H28O5S/c1-5-21-15(18)10-14(17)13-8-6-12(7-9-13)11-22(19,20)16(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyULHOVJFKYSBYOP-UHFFFAOYSA-N
XLogP2.53
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate (CID 58125730) is ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate is CCOC(=O)CC(=O)C1CCC(CS(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate?
The InChIKey is ULHOVJFKYSBYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5S/c1-5-21-15(18)10-14(17)13-8-6-12(7-9-13)11-22(19,20)16(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate?
ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate has a molecular weight of 332.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate is sourced from PubChem (CID 58125730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).