2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid

C13H14O3 — CID 4737022

IUPAC2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid
SMILESCC(C)c1ccc2occ(CC(=O)O)c2c1
InChIInChI=1S/C13H14O3/c1-8(2)9-3-4-12-11(5-9)10(7-16-12)6-13(14)15/h3-5,7-8H,6H2,1-2H3,(H,14,15)
InChIKeyULBBABAHHVTBKT-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.18
Rot. Bonds3

About 2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid

2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid (PubChem CID 4737022) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid
PubChem CID4737022
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid
SMILESCC(C)c1ccc2occ(CC(=O)O)c2c1
InChIInChI=1S/C13H14O3/c1-8(2)9-3-4-12-11(5-9)10(7-16-12)6-13(14)15/h3-5,7-8H,6H2,1-2H3,(H,14,15)
InChIKeyULBBABAHHVTBKT-UHFFFAOYSA-N
XLogP3.18
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid?
The IUPAC name of 2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid (CID 4737022) is 2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid.
What is the SMILES notation for 2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid?
The canonical SMILES for 2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid is CC(C)c1ccc2occ(CC(=O)O)c2c1.
What is the InChIKey of 2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid?
The InChIKey is ULBBABAHHVTBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8(2)9-3-4-12-11(5-9)10(7-16-12)6-13(14)15/h3-5,7-8H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid?
2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid has a molecular weight of 218.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid is sourced from PubChem (CID 4737022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).