2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid

C11H12O5 — CID 117321473

IUPAC2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
SMILESCOCc1ccc2c(c1CC(=O)O)OCO2
InChIInChI=1S/C11H12O5/c1-14-5-7-2-3-9-11(16-6-15-9)8(7)4-10(12)13/h2-3H,4-6H2,1H3,(H,12,13)
InChIKeyPSVNYTDZOFMZIR-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.19
Rot. Bonds4

About 2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid

2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid (PubChem CID 117321473) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
PubChem CID117321473
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
SMILESCOCc1ccc2c(c1CC(=O)O)OCO2
InChIInChI=1S/C11H12O5/c1-14-5-7-2-3-9-11(16-6-15-9)8(7)4-10(12)13/h2-3H,4-6H2,1H3,(H,12,13)
InChIKeyPSVNYTDZOFMZIR-UHFFFAOYSA-N
XLogP1.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone
CID 117319352
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanamine
CID 117298689
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpropan-2-amine
CID 117381667
O-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323146
3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117472011
[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonyl chloride
CID 117472649
methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate
CID 18989129
2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]ethanol
CID 117300085
2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid
CID 67621114

Frequently Asked Questions

What is the IUPAC name of 2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid?
The IUPAC name of 2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid (CID 117321473) is 2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid is COCc1ccc2c(c1CC(=O)O)OCO2.
What is the InChIKey of 2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid?
The InChIKey is PSVNYTDZOFMZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-14-5-7-2-3-9-11(16-6-15-9)8(7)4-10(12)13/h2-3H,4-6H2,1H3,(H,12,13).
What are the key properties of 2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid?
2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid has a molecular weight of 224.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid is sourced from PubChem (CID 117321473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).