5-butan-2-yloxy-2-benzofuran-1,3-dione

C12H12O4 — CID 139672180

IUPAC5-butan-2-yloxy-2-benzofuran-1,3-dione
SMILESCCC(C)Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C12H12O4/c1-3-7(2)15-8-4-5-9-10(6-8)12(14)16-11(9)13/h4-7H,3H2,1-2H3
InChIKeyVEQOFJWCYLVEGI-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.17
Rot. Bonds3

About 5-butan-2-yloxy-2-benzofuran-1,3-dione

5-butan-2-yloxy-2-benzofuran-1,3-dione (PubChem CID 139672180) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 5-butan-2-yloxy-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-butan-2-yloxy-2-benzofuran-1,3-dione
PubChem CID139672180
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name5-butan-2-yloxy-2-benzofuran-1,3-dione
SMILESCCC(C)Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C12H12O4/c1-3-7(2)15-8-4-5-9-10(6-8)12(14)16-11(9)13/h4-7H,3H2,1-2H3
InChIKeyVEQOFJWCYLVEGI-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-octan-2-yloxy-2-benzofuran-1,3-dione
CID 139672259
5-(2-methylpropoxy)-2-benzofuran-1,3-dione
CID 139672228
5-propoxy-2-benzofuran-1,3-dione
CID 139672196
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
5-(3-phenylpentan-3-yloxy)-2-benzofuran-1,3-dione
CID 142393882
(1S)-1-[3-[(2S)-butan-2-yl]oxyphenyl]ethanamine
CID 28744549
4-butan-2-yloxybenzoic acid
CID 5132695
5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione
CID 14617994
4-butan-2-yloxy-1-methylpyridin-2-one
CID 163998897
6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one
CID 86186497
(1R)-1-(4-butan-2-yloxyphenyl)propan-1-amine
CID 78937309

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxy-2-benzofuran-1,3-dione?
The IUPAC name of 5-butan-2-yloxy-2-benzofuran-1,3-dione (CID 139672180) is 5-butan-2-yloxy-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-butan-2-yloxy-2-benzofuran-1,3-dione?
The canonical SMILES for 5-butan-2-yloxy-2-benzofuran-1,3-dione is CCC(C)Oc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-butan-2-yloxy-2-benzofuran-1,3-dione?
The InChIKey is VEQOFJWCYLVEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-3-7(2)15-8-4-5-9-10(6-8)12(14)16-11(9)13/h4-7H,3H2,1-2H3.
What are the key properties of 5-butan-2-yloxy-2-benzofuran-1,3-dione?
5-butan-2-yloxy-2-benzofuran-1,3-dione has a molecular weight of 220.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxy-2-benzofuran-1,3-dione is sourced from PubChem (CID 139672180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).