[(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate

C11H14O5 — CID 134859656

IUPAC[(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C11H14O5/c1-6(15-8(3)12)4-5-9-7(2)10(13)16-11(9)14/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyDEWXYQOYUBPRKC-ZCFIWIBFSA-N
MW226.23 g/mol
LogP1.12
Rot. Bonds4

About [(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate

[(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate (PubChem CID 134859656) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate
PubChem CID134859656
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C11H14O5/c1-6(15-8(3)12)4-5-9-7(2)10(13)16-11(9)14/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyDEWXYQOYUBPRKC-ZCFIWIBFSA-N
XLogP1.12
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 ≤ 51.12
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 [(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate?
The IUPAC name of [(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate (CID 134859656) is [(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate?
The canonical SMILES for [(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate is CC(=O)O[C@H](C)CCC1=C(C)C(=O)OC1=O.
What is the InChIKey of [(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate?
The InChIKey is DEWXYQOYUBPRKC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(15-8(3)12)4-5-9-7(2)10(13)16-11(9)14/h6H,4-5H2,1-3H3/t6-/m1/s1.
What are the key properties of [(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate?
[(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate has a molecular weight of 226.23 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate is sourced from PubChem (CID 134859656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).