4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid

C13H16O4 — CID 82116705

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16O4/c1-9(7-13(14)15)6-10-2-3-11-12(8-10)17-5-4-16-11/h2-3,8-9H,4-7H2,1H3,(H,14,15)
InChIKeyLCIPKNGTESTULZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.11
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid (PubChem CID 82116705) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
PubChem CID82116705
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16O4/c1-9(7-13(14)15)6-10-2-3-11-12(8-10)17-5-4-16-11/h2-3,8-9H,4-7H2,1H3,(H,14,15)
InChIKeyLCIPKNGTESTULZ-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
CID 65060707
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
CID 64664962
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123003
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid (CID 82116705) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid?
The InChIKey is LCIPKNGTESTULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(7-13(14)15)6-10-2-3-11-12(8-10)17-5-4-16-11/h2-3,8-9H,4-7H2,1H3,(H,14,15).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid is sourced from PubChem (CID 82116705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).