3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

C12H18O2 — CID 14509549

IUPAC3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCCC1COC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H18O2/c1-4-8-7-14-10-6-12(2,3)5-9(13)11(8)10/h8H,4-7H2,1-3H3
InChIKeyWLNYGJBUOKAIFF-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds1

About 3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 14509549) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID14509549
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCCC1COC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H18O2/c1-4-8-7-14-10-6-12(2,3)5-9(13)11(8)10/h8H,4-7H2,1-3H3
InChIKeyWLNYGJBUOKAIFF-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 14509549) is 3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is CCC1COC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is WLNYGJBUOKAIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-8-7-14-10-6-12(2,3)5-9(13)11(8)10/h8H,4-7H2,1-3H3.
What are the key properties of 3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 194.27 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 14509549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).