2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid

C15H20O4 — CID 117415133

IUPAC2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCC(C)c1c(CC(C)(C)C(=O)O)ccc2c1OCO2
InChIInChI=1S/C15H20O4/c1-9(2)12-10(7-15(3,4)14(16)17)5-6-11-13(12)19-8-18-11/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKeyLKGUHKPKIPZATL-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.19
Rot. Bonds4

About 2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid

2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 117415133) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID117415133
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCC(C)c1c(CC(C)(C)C(=O)O)ccc2c1OCO2
InChIInChI=1S/C15H20O4/c1-9(2)12-10(7-15(3,4)14(16)17)5-6-11-13(12)19-8-18-11/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKeyLKGUHKPKIPZATL-UHFFFAOYSA-N
XLogP3.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117481166
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117318284
2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 117415131
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 117424167
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117381011
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117373358
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-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid (CID 117415133) is 2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid is CC(C)c1c(CC(C)(C)C(=O)O)ccc2c1OCO2.
What is the InChIKey of 2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is LKGUHKPKIPZATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(2)12-10(7-15(3,4)14(16)17)5-6-11-13(12)19-8-18-11/h5-6,9H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 117415133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).