6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid

C12H12O6 — CID 59650066

IUPAC6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid
SMILESCC(=O)OC(C)c1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C12H12O6/c1-6(18-7(2)13)8-3-10-11(17-5-16-10)4-9(8)12(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyYHXOJTYXYCYUJR-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.74
Rot. Bonds3

About 6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid

6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 59650066) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid
PubChem CID59650066
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid
SMILESCC(=O)OC(C)c1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C12H12O6/c1-6(18-7(2)13)8-3-10-11(17-5-16-10)4-9(8)12(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyYHXOJTYXYCYUJR-UHFFFAOYSA-N
XLogP1.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
CID 117344317
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid
CID 117361783
6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 61035358
2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid
CID 139624006
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one
CID 83988178
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117378866

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid (CID 59650066) is 6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid is CC(=O)OC(C)c1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is YHXOJTYXYCYUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-6(18-7(2)13)8-3-10-11(17-5-16-10)4-9(8)12(14)15/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid?
6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 59650066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).