3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid

C14H18O4 — CID 117379075

IUPAC3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCc1cc2c(cc1CC(C)(C)C(=O)O)OCO2
InChIInChI=1S/C14H18O4/c1-4-9-5-11-12(18-8-17-11)6-10(9)7-14(2,3)13(15)16/h5-6H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyFXBFOPCIUCRCAJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.63
Rot. Bonds4

About 3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid

3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 117379075) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID117379075
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCc1cc2c(cc1CC(C)(C)C(=O)O)OCO2
InChIInChI=1S/C14H18O4/c1-4-9-5-11-12(18-8-17-11)6-10(9)7-14(2,3)13(15)16/h5-6H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyFXBFOPCIUCRCAJ-UHFFFAOYSA-N
XLogP2.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598
2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
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-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
CID 117453579
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid
CID 117344665
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid (CID 117379075) is 3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid is CCc1cc2c(cc1CC(C)(C)C(=O)O)OCO2.
What is the InChIKey of 3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is FXBFOPCIUCRCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-9-5-11-12(18-8-17-11)6-10(9)7-14(2,3)13(15)16/h5-6H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117379075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).