3-O-tert-butyl 1-O-methyl 2-oxopropanedioate

C8H12O5 — CID 140731736

IUPAC3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
SMILESCOC(=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H12O5/c1-8(2,3)13-7(11)5(9)6(10)12-4/h1-4H3
InChIKeyUOOZHEBTNFFOKZ-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.07
Rot. Bonds2

About 3-O-tert-butyl 1-O-methyl 2-oxopropanedioate

3-O-tert-butyl 1-O-methyl 2-oxopropanedioate (PubChem CID 140731736) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-oxopropanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
PubChem CID140731736
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
SMILESCOC(=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H12O5/c1-8(2,3)13-7(11)5(9)6(10)12-4/h1-4H3
InChIKeyUOOZHEBTNFFOKZ-UHFFFAOYSA-N
XLogP0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dioxopropanoate
CID 102192656
ditert-butyl oxalate;hydrazine
CID 88669499
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
tert-butyl 2-bromobut-2-enoate
CID 86092926
dimethyl oxalate
CID 11120
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl 3-bromo-2-oxobutanoate
CID 23470149
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
tert-butyl N-bromocarbamate
CID 19029934
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-oxopropanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-oxopropanedioate (CID 140731736) is 3-O-tert-butyl 1-O-methyl 2-oxopropanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-oxopropanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-oxopropanedioate is COC(=O)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-oxopropanedioate?
The InChIKey is UOOZHEBTNFFOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-8(2,3)13-7(11)5(9)6(10)12-4/h1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-oxopropanedioate?
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate has a molecular weight of 188.18 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-oxopropanedioate is sourced from PubChem (CID 140731736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).