2-(1,3-benzodioxol-5-yloxy)propanoic acid

C10H10O5 — CID 3164939

IUPAC2-(1,3-benzodioxol-5-yloxy)propanoic acid
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C10H10O5/c1-6(10(11)12)15-7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3,(H,11,12)
InChIKeyFXTIYEKZZYPBFW-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.27
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yloxy)propanoic acid

2-(1,3-benzodioxol-5-yloxy)propanoic acid (PubChem CID 3164939) has the molecular formula C10H10O5 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)propanoic acid
PubChem CID3164939
Molecular FormulaC10H10O5
Molecular Weight210.19 g/mol
Exact Mass210.05
IUPAC Name2-(1,3-benzodioxol-5-yloxy)propanoic acid
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C10H10O5/c1-6(10(11)12)15-7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3,(H,11,12)
InChIKeyFXTIYEKZZYPBFW-UHFFFAOYSA-N
XLogP1.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)propanoic acid (CID 3164939) is 2-(1,3-benzodioxol-5-yloxy)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)propanoic acid is CC(Oc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)propanoic acid?
The InChIKey is FXTIYEKZZYPBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-6(10(11)12)15-7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3,(H,11,12).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)propanoic acid?
2-(1,3-benzodioxol-5-yloxy)propanoic acid has a molecular weight of 210.19 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)propanoic acid is sourced from PubChem (CID 3164939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).