tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate

C12H20O5 — CID 22559387

IUPACtert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate
SMILESCCC(OC(C)=O)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O5/c1-7-12(8(2)13,16-9(3)14)10(15)17-11(4,5)6/h7H2,1-6H3
InChIKeyLTQNZUUKMQCJDY-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.63
Rot. Bonds4

About tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate

tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate (PubChem CID 22559387) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate
PubChem CID22559387
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nametert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate
SMILESCCC(OC(C)=O)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O5/c1-7-12(8(2)13,16-9(3)14)10(15)17-11(4,5)6/h7H2,1-6H3
InChIKeyLTQNZUUKMQCJDY-UHFFFAOYSA-N
XLogP1.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.63
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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Related Compounds

tert-butyl acetate
CID 159704758
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
(1-chloro-2-methylbutan-2-yl) acetate
CID 23269035
ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate
CID 88995879
azane;tert-butyl acetate;guanidine
CID 174950483
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
tert-butyl 2-(chloromethyl)-2-methylbutanoate
CID 158378960
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
tert-butyl 2,2-bis(methylperoxy)butanoate
CID 21117928
ethyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 6420926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate?
The IUPAC name of tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate (CID 22559387) is tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate is CCC(OC(C)=O)(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate?
The InChIKey is LTQNZUUKMQCJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-7-12(8(2)13,16-9(3)14)10(15)17-11(4,5)6/h7H2,1-6H3.
What are the key properties of tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate?
tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate has a molecular weight of 244.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate is sourced from PubChem (CID 22559387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).