2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid

C16H22O4 — CID 66643944

IUPAC2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid
SMILESCCC(C(=O)O)(C(C)C)C1C(=O)CC2=COCC2=C1C
InChIInChI=1S/C16H22O4/c1-5-16(9(2)3,15(18)19)14-10(4)12-8-20-7-11(12)6-13(14)17/h7,9,14H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyWZEVGZJEKVRXQI-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.94
Rot. Bonds4

About 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid

2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid (PubChem CID 66643944) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid
PubChem CID66643944
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid
SMILESCCC(C(=O)O)(C(C)C)C1C(=O)CC2=COCC2=C1C
InChIInChI=1S/C16H22O4/c1-5-16(9(2)3,15(18)19)14-10(4)12-8-20-7-11(12)6-13(14)17/h7,9,14H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyWZEVGZJEKVRXQI-UHFFFAOYSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid 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 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid?
The IUPAC name of 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid (CID 66643944) is 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid.
What is the SMILES notation for 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid?
The canonical SMILES for 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid is CCC(C(=O)O)(C(C)C)C1C(=O)CC2=COCC2=C1C.
What is the InChIKey of 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid?
The InChIKey is WZEVGZJEKVRXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-16(9(2)3,15(18)19)14-10(4)12-8-20-7-11(12)6-13(14)17/h7,9,14H,5-6,8H2,1-4H3,(H,18,19).
What are the key properties of 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid?
2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid is sourced from PubChem (CID 66643944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).