I2E

3-(1,3-benzodioxol-5-yl)propanoic acid

Created:	2012-02-07
Last modified:	2014-09-05

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2 entries where I2E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	6

2D diagram of I2E

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Chemical Component Summary
Name	3-(1,3-benzodioxol-5-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	3-(1,3-benzodioxol-5-yl)propanoic acid
Formula	C₁₀ H₁₀ O₄
Molecular Weight	194.184
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCc1ccc2OCOc2c1
SMILES	CACTVS	3.385	OC(=O)CCc1ccc2OCOc2c1
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1CCC(=O)O)OCO2
Canonical SMILES	CACTVS	3.385	OC(=O)CCc1ccc2OCOc2c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1CCC(=O)O)OCO2
InChI	InChI	1.03	InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)
InChIKey	InChI	1.03	UIYJGLLTSVRSBM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	64810

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