tert-butyl 2-oxoacetate

C6H10O3 — CID 10986247

IUPACtert-butyl 2-oxoacetate
SMILESCC(C)(C)OC(=O)C=O
InChIInChI=1S/C6H10O3/c1-6(2,3)9-5(8)4-7/h4H,1-3H3
InChIKeyWDPZTIFGRQKSEN-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.53
Rot. Bonds1

About tert-butyl 2-oxoacetate

tert-butyl 2-oxoacetate (PubChem CID 10986247) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is tert-butyl 2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-oxoacetate
PubChem CID10986247
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Nametert-butyl 2-oxoacetate
SMILESCC(C)(C)OC(=O)C=O
InChIInChI=1S/C6H10O3/c1-6(2,3)9-5(8)4-7/h4H,1-3H3
InChIKeyWDPZTIFGRQKSEN-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxoacetate?
The IUPAC name of tert-butyl 2-oxoacetate (CID 10986247) is tert-butyl 2-oxoacetate.
What is the SMILES notation for tert-butyl 2-oxoacetate?
The canonical SMILES for tert-butyl 2-oxoacetate is CC(C)(C)OC(=O)C=O.
What is the InChIKey of tert-butyl 2-oxoacetate?
The InChIKey is WDPZTIFGRQKSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-6(2,3)9-5(8)4-7/h4H,1-3H3.
What are the key properties of tert-butyl 2-oxoacetate?
tert-butyl 2-oxoacetate has a molecular weight of 130.14 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxoacetate is sourced from PubChem (CID 10986247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).