tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate

C16H28O3 — CID 66339441

IUPACtert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate
SMILESCCC1CCC(C(=O)C(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28O3/c1-6-12-7-9-13(10-8-12)14(17)11(2)15(18)19-16(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyQLJPFEJZQOKGBA-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate

tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate (PubChem CID 66339441) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate
PubChem CID66339441
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nametert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate
SMILESCCC1CCC(C(=O)C(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28O3/c1-6-12-7-9-13(10-8-12)14(17)11(2)15(18)19-16(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyQLJPFEJZQOKGBA-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate (CID 66339441) is tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate is CCC1CCC(C(=O)C(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate?
The InChIKey is QLJPFEJZQOKGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-6-12-7-9-13(10-8-12)14(17)11(2)15(18)19-16(3,4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate?
tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate has a molecular weight of 268.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 66339441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).