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

C12H20O3 — CID 75089384

IUPAC3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one
SMILESCCOC1OCC2C1CC(=O)CC2(C)C
InChIInChI=1S/C12H20O3/c1-4-14-11-9-5-8(13)6-12(2,3)10(9)7-15-11/h9-11H,4-7H2,1-3H3
InChIKeyWXXRZUXRKRIXTA-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.00
Rot. Bonds2

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

3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one (PubChem CID 75089384) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one.

Molecular Properties

Compound Name3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one
PubChem CID75089384
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one
SMILESCCOC1OCC2C1CC(=O)CC2(C)C
InChIInChI=1S/C12H20O3/c1-4-14-11-9-5-8(13)6-12(2,3)10(9)7-15-11/h9-11H,4-7H2,1-3H3
InChIKeyWXXRZUXRKRIXTA-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one?
The IUPAC name of 3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one (CID 75089384) is 3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one.
What is the SMILES notation for 3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one?
The canonical SMILES for 3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one is CCOC1OCC2C1CC(=O)CC2(C)C.
What is the InChIKey of 3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one?
The InChIKey is WXXRZUXRKRIXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-14-11-9-5-8(13)6-12(2,3)10(9)7-15-11/h9-11H,4-7H2,1-3H3.
What are the key properties of 3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one?
3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one is sourced from PubChem (CID 75089384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).