3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid

C13H16O5 — CID 117383405

IUPAC3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1CC(C)(C)C(=O)O)OCO2
InChIInChI=1S/C13H16O5/c1-13(2,12(14)15)6-8-9(16-3)4-5-10-11(8)18-7-17-10/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyJYPBJDHOWUENIX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.08
Rot. Bonds4

About 3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid

3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid (PubChem CID 117383405) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
PubChem CID117383405
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1CC(C)(C)C(=O)O)OCO2
InChIInChI=1S/C13H16O5/c1-13(2,12(14)15)6-8-9(16-3)4-5-10-11(8)18-7-17-10/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyJYPBJDHOWUENIX-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117379069
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 117321473
3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400359
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117482668
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid (CID 117383405) is 3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid is COc1ccc2c(c1CC(C)(C)C(=O)O)OCO2.
What is the InChIKey of 3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid?
The InChIKey is JYPBJDHOWUENIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(2,12(14)15)6-8-9(16-3)4-5-10-11(8)18-7-17-10/h4-5H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid?
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117383405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).