3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid

C13H16O5 — CID 117383598

IUPAC3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(c1CC(C)C(=O)O)COCO2
InChIInChI=1S/C13H16O5/c1-8(13(14)15)5-9-10-6-17-7-18-12(10)4-3-11(9)16-2/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKeyUODOCLWYJFJFKC-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.82
Rot. Bonds4

About 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid

3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid (PubChem CID 117383598) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
PubChem CID117383598
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(c1CC(C)C(=O)O)COCO2
InChIInChI=1S/C13H16O5/c1-8(13(14)15)5-9-10-6-17-7-18-12(10)4-3-11(9)16-2/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKeyUODOCLWYJFJFKC-UHFFFAOYSA-N
XLogP1.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627
2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117348748
3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117383604
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117385448
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117321952
(6-methoxy-4H-1,3-benzodioxin-5-yl)methanesulfonyl chloride
CID 117446964
3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117373999
3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid
CID 84813954
3-[2,6-dimethoxy-3-(methoxymethyl)phenyl]-2-methylpropanoic acid
CID 117424467
3-(2-fluoro-3-hydroxy-6-methoxyphenyl)-2-methylpropanoic acid
CID 84792120
3-(2-ethyl-3-methoxyphenyl)-2-methylpropanoic acid
CID 117318250
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid (CID 117383598) is 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid is COc1ccc2c(c1CC(C)C(=O)O)COCO2.
What is the InChIKey of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid?
The InChIKey is UODOCLWYJFJFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(13(14)15)5-9-10-6-17-7-18-12(10)4-3-11(9)16-2/h3-4,8H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid?
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117383598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).