4-tert-Butylphthalic anhydride

C12H12O3 — CID 122930

IUPAC5-tert-butyl-2-benzofuran-1,3-dione
SMILESCC(C)(C)C1=CC2=C(C=C1)C(=O)OC2=O
InChIInChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3
InChIKeyYLJYVKLZVHWUCT-UHFFFAOYSA-N
MW204.22 g/mol
LogP3.00
Rot. Bonds1

About 4-tert-Butylphthalic anhydride

4-tert-Butylphthalic anhydride (PubChem CID 122930) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 5-tert-butyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-tert-Butylphthalic anhydride
PubChem CID122930
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name5-tert-butyl-2-benzofuran-1,3-dione
SMILESCC(C)(C)C1=CC2=C(C=C1)C(=O)OC2=O
InChIInChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3
InChIKeyYLJYVKLZVHWUCT-UHFFFAOYSA-N
XLogP3.00
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity300

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-tert-Butylphthalic anhydride?
The IUPAC name of 4-tert-Butylphthalic anhydride (CID 122930) is 5-tert-butyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-tert-Butylphthalic anhydride?
The canonical SMILES for 4-tert-Butylphthalic anhydride is CC(C)(C)C1=CC2=C(C=C1)C(=O)OC2=O.
What is the InChIKey of 4-tert-Butylphthalic anhydride?
The InChIKey is YLJYVKLZVHWUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3.
What are the key properties of 4-tert-Butylphthalic anhydride?
4-tert-Butylphthalic anhydride has a molecular weight of 204.22 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-Butylphthalic anhydride is sourced from PubChem (CID 122930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).