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

C13H16O4 — CID 117344615

IUPAC2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCc1cc2c(c(C(C)C(=O)O)c1C)OCCO2
InChIInChI=1S/C13H16O4/c1-7-6-10-12(17-5-4-16-10)11(8(7)2)9(3)13(14)15/h6,9H,4-5H2,1-3H3,(H,14,15)
InChIKeyYSRWWSKTMJKOGE-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.26
Rot. Bonds2

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

2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (PubChem CID 117344615) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
PubChem CID117344615
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCc1cc2c(c(C(C)C(=O)O)c1C)OCCO2
InChIInChI=1S/C13H16O4/c1-7-6-10-12(17-5-4-16-10)11(8(7)2)9(3)13(14)15/h6,9H,4-5H2,1-3H3,(H,14,15)
InChIKeyYSRWWSKTMJKOGE-UHFFFAOYSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117394998
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117484672
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490198
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117321470
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344506
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
CID 117469926
3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460
3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117378854
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117317862
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
CID 117297529
3-amino-2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346381
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetic acid
CID 117344307

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (CID 117344615) is 2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is Cc1cc2c(c(C(C)C(=O)O)c1C)OCCO2.
What is the InChIKey of 2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The InChIKey is YSRWWSKTMJKOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-6-10-12(17-5-4-16-10)11(8(7)2)9(3)13(14)15/h6,9H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 117344615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).