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

C10H12O3 — CID 54179901

IUPAC4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCCC1C=CCC2C(=O)OC(=O)C12
InChIInChI=1S/C10H12O3/c1-2-6-4-3-5-7-8(6)10(12)13-9(7)11/h3-4,6-8H,2,5H2,1H3
InChIKeyPBBJRMNYRDRNRI-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.29
Rot. Bonds1

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

4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 54179901) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID54179901
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCCC1C=CCC2C(=O)OC(=O)C12
InChIInChI=1S/C10H12O3/c1-2-6-4-3-5-7-8(6)10(12)13-9(7)11/h3-4,6-8H,2,5H2,1H3
InChIKeyPBBJRMNYRDRNRI-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.29
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 4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 54179901) is 4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CCC1C=CCC2C(=O)OC(=O)C12.
What is the InChIKey of 4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is PBBJRMNYRDRNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-6-4-3-5-7-8(6)10(12)13-9(7)11/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54179901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).