3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid

C14H18O4 — CID 117379069

IUPAC3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
SMILESCc1cc2c(c(CC(C)(C)C(=O)O)c1C)OCO2
InChIInChI=1S/C14H18O4/c1-8-5-11-12(18-7-17-11)10(9(8)2)6-14(3,4)13(15)16/h5H,6-7H2,1-4H3,(H,15,16)
InChIKeyIYOCDIJBNMPPNQ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.69
Rot. Bonds3

About 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid

3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid (PubChem CID 117379069) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
PubChem CID117379069
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
SMILESCc1cc2c(c(CC(C)(C)C(=O)O)c1C)OCO2
InChIInChI=1S/C14H18O4/c1-8-5-11-12(18-7-17-11)10(9(8)2)6-14(3,4)13(15)16/h5H,6-7H2,1-4H3,(H,15,16)
InChIKeyIYOCDIJBNMPPNQ-UHFFFAOYSA-N
XLogP2.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.69
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
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
CID 117388493
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 117488114
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117321470
3-(5-ethyl-2,3-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 117341037
2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 117415131
3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid (CID 117379069) is 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid is Cc1cc2c(c(CC(C)(C)C(=O)O)c1C)OCO2.
What is the InChIKey of 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid?
The InChIKey is IYOCDIJBNMPPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-5-11-12(18-7-17-11)10(9(8)2)6-14(3,4)13(15)16/h5H,6-7H2,1-4H3,(H,15,16).
What are the key properties of 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid?
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117379069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).