tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate

C21H28O5 — CID 123538100

IUPACtert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate
SMILESCOC(=O)C1CCCCC1C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H28O5/c1-21(2,3)26-19(23)15-11-9-14(10-12-15)13-18(22)16-7-5-6-8-17(16)20(24)25-4/h9-12,16-17H,5-8,13H2,1-4H3
InChIKeyHEJWLZKUHHGAFP-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate

tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate (PubChem CID 123538100) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate
PubChem CID123538100
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Nametert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate
SMILESCOC(=O)C1CCCCC1C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H28O5/c1-21(2,3)26-19(23)15-11-9-14(10-12-15)13-18(22)16-7-5-6-8-17(16)20(24)25-4/h9-12,16-17H,5-8,13H2,1-4H3
InChIKeyHEJWLZKUHHGAFP-UHFFFAOYSA-N
XLogP3.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate (CID 123538100) is tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate is COC(=O)C1CCCCC1C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate?
The InChIKey is HEJWLZKUHHGAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-21(2,3)26-19(23)15-11-9-14(10-12-15)13-18(22)16-7-5-6-8-17(16)20(24)25-4/h9-12,16-17H,5-8,13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate?
tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate has a molecular weight of 360.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate is sourced from PubChem (CID 123538100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).