2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid

C13H18O4 — CID 57367978

IUPAC2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid
SMILESCC1(C)CC(=O)C2=C(C1)OC(C)(CC(=O)O)C2
InChIInChI=1S/C13H18O4/c1-12(2)5-9(14)8-4-13(3,7-11(15)16)17-10(8)6-12/h4-7H2,1-3H3,(H,15,16)
InChIKeyDGTYFRXPDPRXRD-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.28
Rot. Bonds2

About 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid

2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid (PubChem CID 57367978) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid
PubChem CID57367978
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid
SMILESCC1(C)CC(=O)C2=C(C1)OC(C)(CC(=O)O)C2
InChIInChI=1S/C13H18O4/c1-12(2)5-9(14)8-4-13(3,7-11(15)16)17-10(8)6-12/h4-7H2,1-3H3,(H,15,16)
InChIKeyDGTYFRXPDPRXRD-UHFFFAOYSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic 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-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid?
The IUPAC name of 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid (CID 57367978) is 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid?
The canonical SMILES for 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid is CC1(C)CC(=O)C2=C(C1)OC(C)(CC(=O)O)C2.
What is the InChIKey of 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid?
The InChIKey is DGTYFRXPDPRXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-12(2)5-9(14)8-4-13(3,7-11(15)16)17-10(8)6-12/h4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid?
2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid has a molecular weight of 238.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl)acetic acid is sourced from PubChem (CID 57367978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).