2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid

C13H16O4 — CID 117344660

IUPAC2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
SMILESCc1cc(CC(C)(C)C(=O)O)c2c(c1)OCO2
InChIInChI=1S/C13H16O4/c1-8-4-9(6-13(2,3)12(14)15)11-10(5-8)16-7-17-11/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyJIHNASOAVFHGRI-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds3

About 2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid

2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid (PubChem CID 117344660) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
PubChem CID117344660
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
SMILESCc1cc(CC(C)(C)C(=O)O)c2c(c1)OCO2
InChIInChI=1S/C13H16O4/c1-8-4-9(6-13(2,3)12(14)15)11-10(5-8)16-7-17-11/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyJIHNASOAVFHGRI-UHFFFAOYSA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
CID 117388493
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117379069
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117325436
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-amine
CID 117316768
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
3-(6-methyl-1,3-benzodioxol-4-yl)propan-1-amine
CID 117283708
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117481166
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid (CID 117344660) is 2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid is Cc1cc(CC(C)(C)C(=O)O)c2c(c1)OCO2.
What is the InChIKey of 2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid?
The InChIKey is JIHNASOAVFHGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-4-9(6-13(2,3)12(14)15)11-10(5-8)16-7-17-11/h4-5H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid?
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid is sourced from PubChem (CID 117344660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).