1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one

C11H12O4 — CID 14794258

IUPAC1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
SMILESCOC(C(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O4/c1-7(12)11(13-2)8-3-4-9-10(5-8)15-6-14-9/h3-5,11H,6H2,1-2H3
InChIKeyVETFAJGMROKZBZ-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.69
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one

1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one (PubChem CID 14794258) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
PubChem CID14794258
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
SMILESCOC(C(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O4/c1-7(12)11(13-2)8-3-4-9-10(5-8)15-6-14-9/h3-5,11H,6H2,1-2H3
InChIKeyVETFAJGMROKZBZ-UHFFFAOYSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one (CID 14794258) is 1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one is COC(C(C)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one?
The InChIKey is VETFAJGMROKZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(12)11(13-2)8-3-4-9-10(5-8)15-6-14-9/h3-5,11H,6H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one?
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one has a molecular weight of 208.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one is sourced from PubChem (CID 14794258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).