3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid

C12H14O5 — CID 84700627

IUPAC3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
SMILESCOc1ccc2c(c1CCC(=O)O)COCO2
InChIInChI=1S/C12H14O5/c1-15-10-3-4-11-9(6-16-7-17-11)8(10)2-5-12(13)14/h3-4H,2,5-7H2,1H3,(H,13,14)
InChIKeyDRZALOPHJQDBCY-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.58
Rot. Bonds4

About 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid

3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid (PubChem CID 84700627) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
PubChem CID84700627
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
SMILESCOc1ccc2c(c1CCC(=O)O)COCO2
InChIInChI=1S/C12H14O5/c1-15-10-3-4-11-9(6-16-7-17-11)8(10)2-5-12(13)14/h3-4H,2,5-7H2,1H3,(H,13,14)
InChIKeyDRZALOPHJQDBCY-UHFFFAOYSA-N
XLogP1.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117321952
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383598
(6-methoxy-4H-1,3-benzodioxin-5-yl)methanesulfonyl chloride
CID 117446964
4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117352753
2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117348748
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117385448
1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one
CID 83890478
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid
CID 117394374
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid (CID 84700627) is 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid is COc1ccc2c(c1CCC(=O)O)COCO2.
What is the InChIKey of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
The InChIKey is DRZALOPHJQDBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-10-3-4-11-9(6-16-7-17-11)8(10)2-5-12(13)14/h3-4H,2,5-7H2,1H3,(H,13,14).
What are the key properties of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 84700627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).