methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate

C13H14O6 — CID 45273144

IUPACmethyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)OCO2)OC(C)=O
InChIInChI=1S/C13H14O6/c1-8(14)19-12(13(15)16-2)6-9-3-4-10-11(5-9)18-7-17-10/h3-5,12H,6-7H2,1-2H3
InChIKeyTZLNDMBCYJUFMD-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.06
Rot. Bonds4

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

methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 45273144) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID45273144
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namemethyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)OCO2)OC(C)=O
InChIInChI=1S/C13H14O6/c1-8(14)19-12(13(15)16-2)6-9-3-4-10-11(5-9)18-7-17-10/h3-5,12H,6-7H2,1-2H3
InChIKeyTZLNDMBCYJUFMD-UHFFFAOYSA-N
XLogP1.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate (CID 45273144) is methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate is COC(=O)C(Cc1ccc2c(c1)OCO2)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is TZLNDMBCYJUFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-8(14)19-12(13(15)16-2)6-9-3-4-10-11(5-9)18-7-17-10/h3-5,12H,6-7H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate?
methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 266.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 45273144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).