3LF

3-(3,4,5-trimethoxyphenyl)propanoic acid

Created:	2014-09-12
Last modified:	2016-11-30

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1 entries where 3LF is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	6

2D diagram of 3LF

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Chemical Component Summary
Name	3-(3,4,5-trimethoxyphenyl)propanoic acid
Systematic Name (OpenEye OEToolkits)	3-(3,4,5-trimethoxyphenyl)propanoic acid
Formula	C₁₂ H₁₆ O₅
Molecular Weight	240.252
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCc1cc(OC)c(OC)c(OC)c1
SMILES	CACTVS	3.385	COc1cc(CCC(O)=O)cc(OC)c1OC
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1OC)OC)CCC(=O)O
Canonical SMILES	CACTVS	3.385	COc1cc(CCC(O)=O)cc(OC)c1OC
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1OC)OC)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKey	InChI	1.03	ZCYXGVJUZBKJAI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	64860
ChEMBL	CHEMBL484645
ChEBI	CHEBI:583580

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