3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione

C12H14O4 — CID 45093708

IUPAC3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione
SMILESCCC1OC(C)C2=C1C(=O)C(OC)=CC2=O
InChIInChI=1S/C12H14O4/c1-4-8-11-10(6(2)16-8)7(13)5-9(15-3)12(11)14/h5-6,8H,4H2,1-3H3
InChIKeyTZWVAYGLCUVGID-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.16
Rot. Bonds2

About 3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione

3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione (PubChem CID 45093708) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione.

Molecular Properties

Compound Name3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione
PubChem CID45093708
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione
SMILESCCC1OC(C)C2=C1C(=O)C(OC)=CC2=O
InChIInChI=1S/C12H14O4/c1-4-8-11-10(6(2)16-8)7(13)5-9(15-3)12(11)14/h5-6,8H,4H2,1-3H3
InChIKeyTZWVAYGLCUVGID-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione?
The IUPAC name of 3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione (CID 45093708) is 3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione.
What is the SMILES notation for 3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione?
The canonical SMILES for 3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione is CCC1OC(C)C2=C1C(=O)C(OC)=CC2=O.
What is the InChIKey of 3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione?
The InChIKey is TZWVAYGLCUVGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-8-11-10(6(2)16-8)7(13)5-9(15-3)12(11)14/h5-6,8H,4H2,1-3H3.
What are the key properties of 3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione?
3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione has a molecular weight of 222.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione is sourced from PubChem (CID 45093708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).