2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid

C13H16O3 — CID 117199471

IUPAC2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
SMILESCc1cccc2c1C(C(C)(C)C(=O)O)CO2
InChIInChI=1S/C13H16O3/c1-8-5-4-6-10-11(8)9(7-16-10)13(2,3)12(14)15/h4-6,9H,7H2,1-3H3,(H,14,15)
InChIKeyWFPSEVRKHGNVIC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.58
Rot. Bonds2

About 2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid

2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid (PubChem CID 117199471) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
PubChem CID117199471
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
SMILESCc1cccc2c1C(C(C)(C)C(=O)O)CO2
InChIInChI=1S/C13H16O3/c1-8-5-4-6-10-11(8)9(7-16-10)13(2,3)12(14)15/h4-6,9H,7H2,1-3H3,(H,14,15)
InChIKeyWFPSEVRKHGNVIC-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 117199246
2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propan-2-ol
CID 117199454
2-methyl-2-(4-methyl-2,3-dihydro-1H-inden-2-yl)propanoic acid
CID 105472702
2-(4-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 117200227
(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130739668
2-methyl-2-(4-methyl-1H-inden-2-yl)propanoic acid
CID 105469810
(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 96778514
5-methyl-3,4-dihydro-2H-chromen-3-ol
CID 89155402
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
3-tert-butyl-7-methyl-2,3-dihydro-1-benzofuran
CID 134427945
(3S)-3-tert-butyl-2,3-dihydro-1-benzofuran
CID 129157836
2-methyl-2-(8-methyl-3,4-dihydronaphthalen-2-yl)propanoic acid
CID 105488188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid (CID 117199471) is 2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid is Cc1cccc2c1C(C(C)(C)C(=O)O)CO2.
What is the InChIKey of 2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid?
The InChIKey is WFPSEVRKHGNVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-5-4-6-10-11(8)9(7-16-10)13(2,3)12(14)15/h4-6,9H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid?
2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid is sourced from PubChem (CID 117199471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).