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

C13H16O4 — CID 539586

IUPAC2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid
SMILESCc1oc2c(c1CC(=O)O)C(=O)CC(C)(C)C2
InChIInChI=1S/C13H16O4/c1-7-8(4-11(15)16)12-9(14)5-13(2,3)6-10(12)17-7/h4-6H2,1-3H3,(H,15,16)
InChIKeyQXTOASVQCPLPEK-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.37
Rot. Bonds2

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

2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid (PubChem CID 539586) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid
PubChem CID539586
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid
SMILESCc1oc2c(c1CC(=O)O)C(=O)CC(C)(C)C2
InChIInChI=1S/C13H16O4/c1-7-8(4-11(15)16)12-9(14)5-13(2,3)6-10(12)17-7/h4-6H2,1-3H3,(H,15,16)
InChIKeyQXTOASVQCPLPEK-UHFFFAOYSA-N
XLogP2.37
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid?
The IUPAC name of 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid (CID 539586) is 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid.
What is the SMILES notation for 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid?
The canonical SMILES for 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid is Cc1oc2c(c1CC(=O)O)C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid?
The InChIKey is QXTOASVQCPLPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-8(4-11(15)16)12-9(14)5-13(2,3)6-10(12)17-7/h4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid?
2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid has a molecular weight of 236.27 g/mol, XLogP of 2.37, 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-1-benzofuran-3-yl)acetic acid is sourced from PubChem (CID 539586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).