methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate

C10H12O5 — CID 15527954

IUPACmethyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate
SMILESCOC(=O)C1=C(C(C)(C)C)OC(=O)C1=O
InChIInChI=1S/C10H12O5/c1-10(2,3)7-5(8(12)14-4)6(11)9(13)15-7/h1-4H3
InChIKeyRPLXUGLJGBGIKI-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.59
Rot. Bonds1

About methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate

methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate (PubChem CID 15527954) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate
PubChem CID15527954
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namemethyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate
SMILESCOC(=O)C1=C(C(C)(C)C)OC(=O)C1=O
InChIInChI=1S/C10H12O5/c1-10(2,3)7-5(8(12)14-4)6(11)9(13)15-7/h1-4H3
InChIKeyRPLXUGLJGBGIKI-UHFFFAOYSA-N
XLogP0.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

CID 12293452
CID 12293452
CID 101775659
CID 101775659
CID 12412763
CID 12412763
CID 102183623
CID 102183623
CID 154353531
CID 154353531
CID 13016052
CID 13016052
CID 13351158
CID 13351158
CID 91619935
CID 91619935
CID 134839914
CID 134839914
CID 134874660
CID 134874660
CID 176461118
CID 176461118
CID 176461160
CID 176461160

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate?
The IUPAC name of methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate (CID 15527954) is methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate is COC(=O)C1=C(C(C)(C)C)OC(=O)C1=O.
What is the InChIKey of methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate?
The InChIKey is RPLXUGLJGBGIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-10(2,3)7-5(8(12)14-4)6(11)9(13)15-7/h1-4H3.
What are the key properties of methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate?
methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-4,5-dioxofuran-3-carboxylate is sourced from PubChem (CID 15527954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).