3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid

C13H16O4 — CID 117344667

IUPAC3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C13H16O4/c1-13(2,12(14)15)8-9-4-3-5-10-11(9)17-7-6-16-10/h3-5H,6-8H2,1-2H3,(H,14,15)
InChIKeyRUKLOSJFVBHZAQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.11
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid

3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 117344667) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
PubChem CID117344667
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C13H16O4/c1-13(2,12(14)15)8-9-4-3-5-10-11(9)17-7-6-16-10/h3-5H,6-8H2,1-2H3,(H,14,15)
InChIKeyRUKLOSJFVBHZAQ-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
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
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
CID 22418952
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanamide
CID 115595938
2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858
3-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-2,2-dimethylpropanoic acid
CID 117410558
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
2,3-dihydro-1,4-benzodioxin-5-ylmethanamine;hydrochloride
CID 2795039
5-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 177208760
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid (CID 117344667) is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cccc2c1OCCO2)C(=O)O.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is RUKLOSJFVBHZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,12(14)15)8-9-4-3-5-10-11(9)17-7-6-16-10/h3-5H,6-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117344667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).