4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C12H16O4 — CID 54565612

IUPAC4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCCCCOC1C=CCC2C(=O)OC(=O)C12
InChIInChI=1S/C12H16O4/c1-2-3-7-15-9-6-4-5-8-10(9)12(14)16-11(8)13/h4,6,8-10H,2-3,5,7H2,1H3
InChIKeyZTPFKYBAGMGBRP-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds4

About 4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 54565612) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID54565612
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCCCCOC1C=CCC2C(=O)OC(=O)C12
InChIInChI=1S/C12H16O4/c1-2-3-7-15-9-6-4-5-8-10(9)12(14)16-11(8)13/h4,6,8-10H,2-3,5,7H2,1H3
InChIKeyZTPFKYBAGMGBRP-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 54565612) is 4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CCCCOC1C=CCC2C(=O)OC(=O)C12.
What is the InChIKey of 4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is ZTPFKYBAGMGBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-7-15-9-6-4-5-8-10(9)12(14)16-11(8)13/h4,6,8-10H,2-3,5,7H2,1H3.
What are the key properties of 4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 224.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54565612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).