tert-butyl 2-methyl-3-oxofuran-2-carboxylate

C10H14O4 — CID 22457428

IUPACtert-butyl 2-methyl-3-oxofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)OC=CC1=O
InChIInChI=1S/C10H14O4/c1-9(2,3)14-8(12)10(4)7(11)5-6-13-10/h5-6H,1-4H3
InChIKeyYQCFJBBQGSBDSK-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds1

About tert-butyl 2-methyl-3-oxofuran-2-carboxylate

tert-butyl 2-methyl-3-oxofuran-2-carboxylate (PubChem CID 22457428) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxofuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxofuran-2-carboxylate
PubChem CID22457428
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nametert-butyl 2-methyl-3-oxofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)OC=CC1=O
InChIInChI=1S/C10H14O4/c1-9(2,3)14-8(12)10(4)7(11)5-6-13-10/h5-6H,1-4H3
InChIKeyYQCFJBBQGSBDSK-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
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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Related Compounds

tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate
CID 10846278
Ethyl 2,5-dimethyl-3-oxofuran-2-carboxylate
CID 85538973
Ethyl 2-ethoxy-methylidene-3-oxobutanoate
CID 129744992
tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate
CID 134927873
Methyl 2,5-dimethyl-3-oxofuran-2-carboxylate
CID 145994747
Ethyl 2-ethyl-2-methoxy-3-oxopent-4-enoate
CID 146164309
1,5-anhydro-3-oxo-4-O-acetyl-2,3,6-trideoxy-L-threo-hex-1-enitol
CID 10352110
[(2S,3S)-2-methyl-4-oxo-2,3-dihydropyran-3-yl] acetate
CID 11041132
Ethyl 2-hydroxy-2-methyl-3-oxopent-4-enoate
CID 87921007
Tert-butyl 3-oxofuran-2-carboxylate
CID 139936949
diethyl 3H-furan-2,2-dicarboxylate
CID 140978814
Methyl 3-oxofuran-2-carboxylate
CID 141008195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxofuran-2-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-oxofuran-2-carboxylate (CID 22457428) is tert-butyl 2-methyl-3-oxofuran-2-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxofuran-2-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-oxofuran-2-carboxylate is CC(C)(C)OC(=O)C1(C)OC=CC1=O.
What is the InChIKey of tert-butyl 2-methyl-3-oxofuran-2-carboxylate?
The InChIKey is YQCFJBBQGSBDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-9(2,3)14-8(12)10(4)7(11)5-6-13-10/h5-6H,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-oxofuran-2-carboxylate?
tert-butyl 2-methyl-3-oxofuran-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxofuran-2-carboxylate is sourced from PubChem (CID 22457428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).