2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid

C12H14O5 — CID 117348748

IUPAC2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
SMILESCOc1ccc2c(c1C(C)C(=O)O)COCO2
InChIInChI=1S/C12H14O5/c1-7(12(13)14)11-8-5-16-6-17-9(8)3-4-10(11)15-2/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyFAXZQEDJLLDJQF-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.75
Rot. Bonds3

About 2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid

2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid (PubChem CID 117348748) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
PubChem CID117348748
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
SMILESCOc1ccc2c(c1C(C)C(=O)O)COCO2
InChIInChI=1S/C12H14O5/c1-7(12(13)14)11-8-5-16-6-17-9(8)3-4-10(11)15-2/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyFAXZQEDJLLDJQF-UHFFFAOYSA-N
XLogP1.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117385448
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383598
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627
2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117466612
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117321952
(6-methoxy-4H-1,3-benzodioxin-5-yl)methanesulfonyl chloride
CID 117446964
2-(1-carboxyethyl)-3-methoxybenzoic acid
CID 12962431
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117383604
2-(3-fluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117328468
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385454
2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117329564

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid (CID 117348748) is 2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid is COc1ccc2c(c1C(C)C(=O)O)COCO2.
What is the InChIKey of 2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
The InChIKey is FAXZQEDJLLDJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(12(13)14)11-8-5-16-6-17-9(8)3-4-10(11)15-2/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 117348748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).