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

C12H14O5 — CID 84700626

IUPAC3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)ccc2c1OCCO2
InChIInChI=1S/C12H14O5/c1-15-11-8(3-5-10(13)14)2-4-9-12(11)17-7-6-16-9/h2,4H,3,5-7H2,1H3,(H,13,14)
InChIKeyBBAWRHRWKKCMLI-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.48
Rot. Bonds4

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

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 84700626) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID84700626
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)ccc2c1OCCO2
InChIInChI=1S/C12H14O5/c1-15-11-8(3-5-10(13)14)2-4-9-12(11)17-7-6-16-9/h2,4H,3,5-7H2,1H3,(H,13,14)
InChIKeyBBAWRHRWKKCMLI-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157
1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117342410
4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 117379156
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
CID 84714862
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117302508
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 166125565
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 84700626) is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is COc1c(CCC(=O)O)ccc2c1OCCO2.
What is the InChIKey of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is BBAWRHRWKKCMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-11-8(3-5-10(13)14)2-4-9-12(11)17-7-6-16-9/h2,4H,3,5-7H2,1H3,(H,13,14).
What are the key properties of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 84700626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).