3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

C15H20O3 — CID 53312471

IUPAC3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCC(C)(C)c1cc(CCC(=O)O)cc2c1OCC2
InChIInChI=1S/C15H20O3/c1-15(2,3)12-9-10(4-5-13(16)17)8-11-6-7-18-14(11)12/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyFFKRSNFARUKQSK-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.94
Rot. Bonds3

About 3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (PubChem CID 53312471) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
PubChem CID53312471
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCC(C)(C)c1cc(CCC(=O)O)cc2c1OCC2
InChIInChI=1S/C15H20O3/c1-15(2,3)12-9-10(4-5-13(16)17)8-11-6-7-18-14(11)12/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyFFKRSNFARUKQSK-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
CID 115010687
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one
CID 18687695
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
CID 104541947
3-(6-bromo-7-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 143799329
5-ethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 10058395
2-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 117297220
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128

Frequently Asked Questions

What is the IUPAC name of 3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The IUPAC name of 3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (CID 53312471) is 3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.
What is the SMILES notation for 3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The canonical SMILES for 3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is CC(C)(C)c1cc(CCC(=O)O)cc2c1OCC2.
What is the InChIKey of 3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The InChIKey is FFKRSNFARUKQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2,3)12-9-10(4-5-13(16)17)8-11-6-7-18-14(11)12/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is sourced from PubChem (CID 53312471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).