ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate

C14H18O4 — CID 123842042

IUPACethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1CC(=O)C(C)C2C
InChIInChI=1S/C14H18O4/c1-5-17-14(16)12-9(4)18-13-8(3)7(2)11(15)6-10(12)13/h7-8H,5-6H2,1-4H3
InChIKeyRUJGMEYUWKBLMZ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.63
Rot. Bonds2

About ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate

ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate (PubChem CID 123842042) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate
PubChem CID123842042
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1CC(=O)C(C)C2C
InChIInChI=1S/C14H18O4/c1-5-17-14(16)12-9(4)18-13-8(3)7(2)11(15)6-10(12)13/h7-8H,5-6H2,1-4H3
InChIKeyRUJGMEYUWKBLMZ-UHFFFAOYSA-N
XLogP2.63
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate (CID 123842042) is ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1CC(=O)C(C)C2C.
What is the InChIKey of ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate?
The InChIKey is RUJGMEYUWKBLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-17-14(16)12-9(4)18-13-8(3)7(2)11(15)6-10(12)13/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate?
ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 123842042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).