3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid

C13H14O6 — CID 15819508

IUPAC3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid
SMILESCC(=O)OCc1cc2c(cc1CCC(=O)O)OCO2
InChIInChI=1S/C13H14O6/c1-8(14)17-6-10-5-12-11(18-7-19-12)4-9(10)2-3-13(15)16/h4-5H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyABBWVMWCEOKCMN-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.50
Rot. Bonds5

About 3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid

3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid (PubChem CID 15819508) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid
PubChem CID15819508
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid
SMILESCC(=O)OCc1cc2c(cc1CCC(=O)O)OCO2
InChIInChI=1S/C13H14O6/c1-8(14)17-6-10-5-12-11(18-7-19-12)4-9(10)2-3-13(15)16/h4-5H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyABBWVMWCEOKCMN-UHFFFAOYSA-N
XLogP1.50
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117433317
(6-propyl-1,3-benzodioxol-5-yl)methyl N-ethylcarbamate
CID 134094458
[6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate
CID 44579116
6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
CID 170585792
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117469937
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid
CID 117410061
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
CID 2748014
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
ethyl 3-[6-(2-methylsulfonyloxyethyl)-1,3-benzodioxol-5-yl]propanoate
CID 19001696
[(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate
CID 11727731

Frequently Asked Questions

What is the IUPAC name of 3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid?
The IUPAC name of 3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid (CID 15819508) is 3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid.
What is the SMILES notation for 3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid?
The canonical SMILES for 3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid is CC(=O)OCc1cc2c(cc1CCC(=O)O)OCO2.
What is the InChIKey of 3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid?
The InChIKey is ABBWVMWCEOKCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-8(14)17-6-10-5-12-11(18-7-19-12)4-9(10)2-3-13(15)16/h4-5H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid?
3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid is sourced from PubChem (CID 15819508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).