1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone

C12H16O2 — CID 10607774

IUPAC1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone
SMILESCCC1=C2COCC2=CCC1C(C)=O
InChIInChI=1S/C12H16O2/c1-3-10-11(8(2)13)5-4-9-6-14-7-12(9)10/h4,11H,3,5-7H2,1-2H3
InChIKeyVSQUOOBTJICMRF-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.26
Rot. Bonds2

About 1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone

1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone (PubChem CID 10607774) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone
PubChem CID10607774
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone
SMILESCCC1=C2COCC2=CCC1C(C)=O
InChIInChI=1S/C12H16O2/c1-3-10-11(8(2)13)5-4-9-6-14-7-12(9)10/h4,11H,3,5-7H2,1-2H3
InChIKeyVSQUOOBTJICMRF-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone?
The IUPAC name of 1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone (CID 10607774) is 1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone.
What is the SMILES notation for 1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone?
The canonical SMILES for 1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone is CCC1=C2COCC2=CCC1C(C)=O.
What is the InChIKey of 1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone?
The InChIKey is VSQUOOBTJICMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-10-11(8(2)13)5-4-9-6-14-7-12(9)10/h4,11H,3,5-7H2,1-2H3.
What are the key properties of 1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone?
1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone has a molecular weight of 192.26 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone is sourced from PubChem (CID 10607774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).