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

C12H18O2 — CID 162688493

IUPAC5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCCC1CCC2=C(C1=O)C(C)(C)CO2
InChIInChI=1S/C12H18O2/c1-4-8-5-6-9-10(11(8)13)12(2,3)7-14-9/h8H,4-7H2,1-3H3
InChIKeyOTCAYXYFRPNANO-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds1

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

5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 162688493) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID162688493
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCCC1CCC2=C(C1=O)C(C)(C)CO2
InChIInChI=1S/C12H18O2/c1-4-8-5-6-9-10(11(8)13)12(2,3)7-14-9/h8H,4-7H2,1-3H3
InChIKeyOTCAYXYFRPNANO-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 5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one (CID 162688493) is 5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one is CCC1CCC2=C(C1=O)C(C)(C)CO2.
What is the InChIKey of 5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is OTCAYXYFRPNANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-8-5-6-9-10(11(8)13)12(2,3)7-14-9/h8H,4-7H2,1-3H3.
What are the key properties of 5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
5-ethyl-3,3-dimethyl-2,5,6,7-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 5-ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 162688493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).