tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate

C13H20O4 — CID 23253643

IUPACtert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate
SMILESCC1C(=O)CCC(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H20O4/c1-8-10(14)6-5-9(12(8)16)7-11(15)17-13(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyIYFHVNOBPMZHAM-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate

tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate (PubChem CID 23253643) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate
PubChem CID23253643
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nametert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate
SMILESCC1C(=O)CCC(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H20O4/c1-8-10(14)6-5-9(12(8)16)7-11(15)17-13(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyIYFHVNOBPMZHAM-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(3-methyl-2,4-dioxocyclohexyl)acetate?
The IUPAC name of tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate (CID 23253643) is tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate.
What is the SMILES notation for tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate?
The canonical SMILES for tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate is CC1C(=O)CCC(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate?
The InChIKey is IYFHVNOBPMZHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-8-10(14)6-5-9(12(8)16)7-11(15)17-13(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate?
tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate has a molecular weight of 240.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate is sourced from PubChem (CID 23253643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).