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

C12H18O3 — CID 102239197

IUPAC2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCCOC1CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C12H18O3/c1-4-14-11-5-8-9(13)6-12(2,3)7-10(8)15-11/h11H,4-7H2,1-3H3
InChIKeyXEEORBXWWMPMPS-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds2

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

2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 102239197) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID102239197
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCCOC1CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C12H18O3/c1-4-14-11-5-8-9(13)6-12(2,3)7-10(8)15-11/h11H,4-7H2,1-3H3
InChIKeyXEEORBXWWMPMPS-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 102239197) is 2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is CCOC1CC2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of 2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is XEEORBXWWMPMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-14-11-5-8-9(13)6-12(2,3)7-10(8)15-11/h11H,4-7H2,1-3H3.
What are the key properties of 2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 102239197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).