2-[2,6-dimethyl-4-(2-methylheptan-2-yl)-3-oxidanyl-phenyl]ethanoic acid; methylbenzene

Systemtic Name: 2-[2,6-dimethyl-4-(2-methylheptan-2-yl)-3-oxidanyl-phenyl]ethanoic acid; methylbenzene Openeye Name: 2-[4-(1,1-dimethylhexyl)-3-hydroxy-2,6-dimethyl-phenyl]acetic acid; toluene CAS Name: 2-[3-hydroxy-2,6-dimethyl-4-(2-methylheptan-2-yl)phenyl]acetic acid; toluene IUPAC Name: 2-[3-hydroxy-2,6-dimethyl-4-(2-methylheptan-2-yl)phenyl]acetic acid; toluene Traditional Name: 2-[4-(1,1-dimethylhexyl)-3-hydroxy-2,6-dimethyl-phenyl]acetic acid; toluene Formula: C25H36O3 MolecularWeight: 384.55154

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)(C)C1=C(C(=C(C(=C1)C)CC(=O)O)C)O.CC1=CC=CC=C1

Isomeric SMILES

CCCCCC(C)(C)C1=C(C(=C(C(=C1)C)CC(=O)O)C)O.CC1=CC=CC=C1

InChI

InChI=1S/C18H28O3.C7H8/c1-6-7-8-9-18(4,5)15-10-12(2)14(11-16(19)20)13(3)17(15)21;1-7-5-3-2-4-6-7/h10,21H,6-9,11H2,1-5H3,(H,19,20);2-6H,1H3