2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid

C14H18O3 — CID 116930721

IUPAC2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
SMILESCC(C)C(Cc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C14H18O3/c1-9(2)12(14(15)16)8-10-3-4-13-11(7-10)5-6-17-13/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyZIQKURCMQSEEHC-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.52
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid

2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid (PubChem CID 116930721) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
PubChem CID116930721
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
SMILESCC(C)C(Cc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C14H18O3/c1-9(2)12(14(15)16)8-10-3-4-13-11(7-10)5-6-17-13/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyZIQKURCMQSEEHC-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
3-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoropropanoic acid
CID 81357256
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
CID 122037040
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
CID 100694484
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
tert-butyl N-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-2-yl]carbamate
CID 146515239
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid
CID 59816088

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid (CID 116930721) is 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid is CC(C)C(Cc1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid?
The InChIKey is ZIQKURCMQSEEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(2)12(14(15)16)8-10-3-4-13-11(7-10)5-6-17-13/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid?
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid is sourced from PubChem (CID 116930721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).