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

C13H16O5 — CID 82481446

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CC(=O)O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16O5/c1-13(16,8-12(14)15)7-9-2-3-10-11(6-9)18-5-4-17-10/h2-3,6,16H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyVYRZJKRANMDYOY-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.23
Rot. Bonds4

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid (PubChem CID 82481446) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid
PubChem CID82481446
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CC(=O)O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16O5/c1-13(16,8-12(14)15)7-9-2-3-10-11(6-9)18-5-4-17-10/h2-3,6,16H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyVYRZJKRANMDYOY-UHFFFAOYSA-N
XLogP1.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethylpentanoic acid
CID 62930551
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
CID 115127938
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid
CID 75417912
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
CID 115649422
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid (CID 82481446) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid is CC(O)(CC(=O)O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid?
The InChIKey is VYRZJKRANMDYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(16,8-12(14)15)7-9-2-3-10-11(6-9)18-5-4-17-10/h2-3,6,16H,4-5,7-8H2,1H3,(H,14,15).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 82481446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).