2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid

C11H10O6 — CID 83647814

IUPAC2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
SMILESCC(=O)OC(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10O6/c1-6(12)17-10(11(13)14)7-2-3-8-9(4-7)16-5-15-8/h2-4,10H,5H2,1H3,(H,13,14)
InChIKeyLUWJQKVXNYTMAX-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.10
Rot. Bonds3

About 2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid

2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid (PubChem CID 83647814) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
PubChem CID83647814
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
SMILESCC(=O)OC(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10O6/c1-6(12)17-10(11(13)14)7-2-3-8-9(4-7)16-5-15-8/h2-4,10H,5H2,1H3,(H,13,14)
InChIKeyLUWJQKVXNYTMAX-UHFFFAOYSA-N
XLogP1.10
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 23335826
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid
CID 139624006
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid
CID 72806498
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid (CID 83647814) is 2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid is CC(=O)OC(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is LUWJQKVXNYTMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-6(12)17-10(11(13)14)7-2-3-8-9(4-7)16-5-15-8/h2-4,10H,5H2,1H3,(H,13,14).
What are the key properties of 2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid?
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 238.19 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 83647814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).