4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one

C10H14O2 — CID 91272889

IUPAC4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one
SMILESCCC1CC(=O)CC2OCC=C12
InChIInChI=1S/C10H14O2/c1-2-7-5-8(11)6-10-9(7)3-4-12-10/h3,7,10H,2,4-6H2,1H3
InChIKeyDGQYGYQMNHFNFW-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds1

About 4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one

4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one (PubChem CID 91272889) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one.

Molecular Properties

Compound Name4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one
PubChem CID91272889
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one
SMILESCCC1CC(=O)CC2OCC=C12
InChIInChI=1S/C10H14O2/c1-2-7-5-8(11)6-10-9(7)3-4-12-10/h3,7,10H,2,4-6H2,1H3
InChIKeyDGQYGYQMNHFNFW-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one?
The IUPAC name of 4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one (CID 91272889) is 4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one.
What is the SMILES notation for 4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one?
The canonical SMILES for 4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one is CCC1CC(=O)CC2OCC=C12.
What is the InChIKey of 4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one?
The InChIKey is DGQYGYQMNHFNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-7-5-8(11)6-10-9(7)3-4-12-10/h3,7,10H,2,4-6H2,1H3.
What are the key properties of 4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one?
4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one is sourced from PubChem (CID 91272889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).