methyl 2-(1,3-benzodioxol-5-yloxy)propanoate

C11H12O5 — CID 4507465

IUPACmethyl 2-(1,3-benzodioxol-5-yloxy)propanoate
SMILESCOC(=O)C(C)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O5/c1-7(11(12)13-2)16-8-3-4-9-10(5-8)15-6-14-9/h3-5,7H,6H2,1-2H3
InChIKeyOWWUVCPUNQXVEC-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-(1,3-benzodioxol-5-yloxy)propanoate

methyl 2-(1,3-benzodioxol-5-yloxy)propanoate (PubChem CID 4507465) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yloxy)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-yloxy)propanoate
PubChem CID4507465
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl 2-(1,3-benzodioxol-5-yloxy)propanoate
SMILESCOC(=O)C(C)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O5/c1-7(11(12)13-2)16-8-3-4-9-10(5-8)15-6-14-9/h3-5,7H,6H2,1-2H3
InChIKeyOWWUVCPUNQXVEC-UHFFFAOYSA-N
XLogP1.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
CID 43413295
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
2-(1,3-benzodioxol-5-yloxy)-N-cyclohexylpropanamide
CID 45147830
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176932
1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
CID 78766133
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-yloxy)propanoate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-yloxy)propanoate (CID 4507465) is methyl 2-(1,3-benzodioxol-5-yloxy)propanoate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-yloxy)propanoate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yloxy)propanoate is COC(=O)C(C)Oc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yloxy)propanoate?
The InChIKey is OWWUVCPUNQXVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-7(11(12)13-2)16-8-3-4-9-10(5-8)15-6-14-9/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-yloxy)propanoate?
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate has a molecular weight of 224.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-yloxy)propanoate is sourced from PubChem (CID 4507465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).