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Summary Geometry Related PDB entries

Y3W

Summary

Name:	3-(2-hydroxy-4,6-dimethylphenyl)-3-methylbutyl 2,2-dimethylpropanoate
Formula:	C18 H28 O3
Formal charge:	0
Formula weight:	292.413 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(2-hydroxy-4,6-dimethylphenyl)-3-methylbutyl 2,2-dimethylpropanoate
OpenEye OEToolkits	2.0.7	[3-(2,4-dimethyl-6-oxidanyl-phenyl)-3-methyl-butyl] 2,2-dimethylpropanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cc(C)cc(C)c1C(C)(C)CCOC(=O)C(C)(C)C
InChI	InChI	1.06	InChI=1S/C18H28O3/c1-12-10-13(2)15(14(19)11-12)18(6,7)8-9-21-16(20)17(3,4)5/h10-11,19H,8-9H2,1-7H3
InChIKey	InChI	1.06	XFXNKKKDMPDWOX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)c(c(O)c1)C(C)(C)CCOC(=O)C(C)(C)C
SMILES	CACTVS	3.385	Cc1cc(C)c(c(O)c1)C(C)(C)CCOC(=O)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(c(c1)O)C(C)(C)CCOC(=O)C(C)(C)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(c(c1)O)C(C)(C)CCOC(=O)C(C)(C)C)C

251801

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