5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C11H14O3 — CID 556585

IUPAC5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)C1=CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C11H14O3/c1-6(2)7-3-4-8-9(5-7)11(13)14-10(8)12/h3,6,8-9H,4-5H2,1-2H3
InChIKeyGOOUNJHWKVWODV-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.68
Rot. Bonds1

About 5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 556585) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID556585
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)C1=CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C11H14O3/c1-6(2)7-3-4-8-9(5-7)11(13)14-10(8)12/h3,6,8-9H,4-5H2,1-2H3
InChIKeyGOOUNJHWKVWODV-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 556585) is 5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CC(C)C1=CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of 5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is GOOUNJHWKVWODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-6(2)7-3-4-8-9(5-7)11(13)14-10(8)12/h3,6,8-9H,4-5H2,1-2H3.
What are the key properties of 5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 194.23 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 556585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).