[1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate

C11H14O5 — CID 10751696

IUPAC[1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate
SMILESCC(=O)OC(CC(C)C)C1=CC(=O)OC1=O
InChIInChI=1S/C11H14O5/c1-6(2)4-9(15-7(3)12)8-5-10(13)16-11(8)14/h5-6,9H,4H2,1-3H3
InChIKeyWTDFDZWVWYVGBD-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.97
Rot. Bonds4

About [1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate

[1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate (PubChem CID 10751696) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate.

Molecular Properties

Compound Name[1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate
PubChem CID10751696
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate
SMILESCC(=O)OC(CC(C)C)C1=CC(=O)OC1=O
InChIInChI=1S/C11H14O5/c1-6(2)4-9(15-7(3)12)8-5-10(13)16-11(8)14/h5-6,9H,4H2,1-3H3
InChIKeyWTDFDZWVWYVGBD-UHFFFAOYSA-N
XLogP0.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.97
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 [1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate?
The IUPAC name of [1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate (CID 10751696) is [1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate.
What is the SMILES notation for [1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate?
The canonical SMILES for [1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate is CC(=O)OC(CC(C)C)C1=CC(=O)OC1=O.
What is the InChIKey of [1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate?
The InChIKey is WTDFDZWVWYVGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(2)4-9(15-7(3)12)8-5-10(13)16-11(8)14/h5-6,9H,4H2,1-3H3.
What are the key properties of [1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate?
[1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate has a molecular weight of 226.23 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dioxofuran-3-yl)-3-methylbutyl] acetate is sourced from PubChem (CID 10751696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).