tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C12H16O5 — CID 58230232

IUPACtert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCC1=C(CCC(=O)OC(C)(C)C)C(=O)OC1=O
InChIInChI=1S/C12H16O5/c1-7-8(11(15)16-10(7)14)5-6-9(13)17-12(2,3)4/h5-6H2,1-4H3
InChIKeyABSBWRFQBNHRNQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.51
Rot. Bonds3

About tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 58230232) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID58230232
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nametert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCC1=C(CCC(=O)OC(C)(C)C)C(=O)OC1=O
InChIInChI=1S/C12H16O5/c1-7-8(11(15)16-10(7)14)5-6-9(13)17-12(2,3)4/h5-6H2,1-4H3
InChIKeyABSBWRFQBNHRNQ-UHFFFAOYSA-N
XLogP1.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 58230232) is tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is CC1=C(CCC(=O)OC(C)(C)C)C(=O)OC1=O.
What is the InChIKey of tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is ABSBWRFQBNHRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-8(11(15)16-10(7)14)5-6-9(13)17-12(2,3)4/h5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 240.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 58230232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).