2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid

C10H10O4 — CID 20507

IUPAC2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid
SMILESCC1(CC(=O)O)Oc2ccccc2O1
InChIInChI=1S/C10H10O4/c1-10(6-9(11)12)13-7-4-2-3-5-8(7)14-10/h2-5H,6H2,1H3,(H,11,12)
InChIKeyKBBSSMZKVMEGDK-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.65
Rot. Bonds2

About 2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid

2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid (PubChem CID 20507) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid
PubChem CID20507
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid
SMILESCC1(CC(=O)O)Oc2ccccc2O1
InChIInChI=1S/C10H10O4/c1-10(6-9(11)12)13-7-4-2-3-5-8(7)14-10/h2-5H,6H2,1H3,(H,11,12)
InChIKeyKBBSSMZKVMEGDK-UHFFFAOYSA-N
XLogP1.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid?
The IUPAC name of 2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid (CID 20507) is 2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid is CC1(CC(=O)O)Oc2ccccc2O1.
What is the InChIKey of 2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid?
The InChIKey is KBBSSMZKVMEGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-10(6-9(11)12)13-7-4-2-3-5-8(7)14-10/h2-5H,6H2,1H3,(H,11,12).
What are the key properties of 2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid?
2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid has a molecular weight of 194.19 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid is sourced from PubChem (CID 20507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).