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

C11H12O5 — CID 117321470

IUPAC2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
SMILESCc1cc2c(c(C(O)C(=O)O)c1C)OCO2
InChIInChI=1S/C11H12O5/c1-5-3-7-10(16-4-15-7)8(6(5)2)9(12)11(13)14/h3,9,12H,4H2,1-2H3,(H,13,14)
InChIKeyKNFWRTOUOYOCBQ-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.15
Rot. Bonds2

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

2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid (PubChem CID 117321470) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
PubChem CID117321470
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
SMILESCc1cc2c(c(C(O)C(=O)O)c1C)OCO2
InChIInChI=1S/C11H12O5/c1-5-3-7-10(16-4-15-7)8(6(5)2)9(12)11(13)14/h3,9,12H,4H2,1-2H3,(H,13,14)
InChIKeyKNFWRTOUOYOCBQ-UHFFFAOYSA-N
XLogP1.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460
3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117410116
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
CID 117297529
2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344615
2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117304924
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117379069
4,6-dimethyl-1,3-benzodioxol-5-ol
CID 59638998
methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
CID 117321446
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
CID 117469926

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid (CID 117321470) is 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid is Cc1cc2c(c(C(O)C(=O)O)c1C)OCO2.
What is the InChIKey of 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid?
The InChIKey is KNFWRTOUOYOCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-5-3-7-10(16-4-15-7)8(6(5)2)9(12)11(13)14/h3,9,12H,4H2,1-2H3,(H,13,14).
What are the key properties of 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid?
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid has a molecular weight of 224.21 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 117321470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).