3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

C13H16O4 — CID 117344506

IUPAC3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCc1cc2c(c(CCC(=O)O)c1C)OCCO2
InChIInChI=1S/C13H16O4/c1-8-7-11-13(17-6-5-16-11)10(9(8)2)3-4-12(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyNEYLHUSPMJRFSP-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.09
Rot. Bonds3

About 3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (PubChem CID 117344506) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
PubChem CID117344506
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCc1cc2c(c(CCC(=O)O)c1C)OCCO2
InChIInChI=1S/C13H16O4/c1-8-7-11-13(17-6-5-16-11)10(9(8)2)3-4-12(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyNEYLHUSPMJRFSP-UHFFFAOYSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117484732
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117317862
2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344615
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892
3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
CID 115010687
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (CID 117344506) is 3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is Cc1cc2c(c(CCC(=O)O)c1C)OCCO2.
What is the InChIKey of 3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The InChIKey is NEYLHUSPMJRFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-7-11-13(17-6-5-16-11)10(9(8)2)3-4-12(14)15/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 117344506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).