2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid

C12H14O3 — CID 151857568

IUPAC2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid
SMILESCC1(C)COc2cc(CC(=O)O)ccc21
InChIInChI=1S/C12H14O3/c1-12(2)7-15-10-5-8(6-11(13)14)3-4-9(10)12/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKeySJZXZDGDSBWTRA-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.98
Rot. Bonds2

About 2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid

2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid (PubChem CID 151857568) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid.

Molecular Properties

Compound Name2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid
PubChem CID151857568
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid
SMILESCC1(C)COc2cc(CC(=O)O)ccc21
InChIInChI=1S/C12H14O3/c1-12(2)7-15-10-5-8(6-11(13)14)3-4-9(10)12/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKeySJZXZDGDSBWTRA-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid?
The IUPAC name of 2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid (CID 151857568) is 2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid.
What is the SMILES notation for 2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid?
The canonical SMILES for 2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid is CC1(C)COc2cc(CC(=O)O)ccc21.
What is the InChIKey of 2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid?
The InChIKey is SJZXZDGDSBWTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2)7-15-10-5-8(6-11(13)14)3-4-9(10)12/h3-5H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid?
2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid has a molecular weight of 206.24 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid is sourced from PubChem (CID 151857568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).