W8N

5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid

Created:	2023-05-09
Last modified:	2023-06-14

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2 entries where W8N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	6

2D diagram of W8N

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Chemical Component Summary
Name	5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
Systematic Name (OpenEye OEToolkits)	5-(3-bromanyl-4-methyl-phenyl)-3,3-dimethyl-5-oxidanylidene-pentanoic acid
Formula	C₁₄ H₁₇ Br O₃
Molecular Weight	313.187
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O
SMILES	CACTVS	3.385	Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O
InChI	InChI	1.06	InChI=1S/C14H17BrO3/c1-9-4-5-10(6-11(9)15)12(16)7-14(2,3)8-13(17)18/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKey	InChI	1.06	BVFFOIBPIINEQR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168300882

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