ISDA: 27RB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MHO

IUPAC Name: 3,5-di~{tert}-butylbenzene-1,2-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H22 O2

Molecular weight: 222.323

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3,5-di~{tert}-butylbenzene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3
InChIKey	InChI	1.06	PJZLSMMERMMQBJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1cc(O)c(O)c(c1)C(C)(C)C
SMILES	CACTVS	3.385	CC(C)(C)c1cc(O)c(O)c(c1)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(c(c1)O)O)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(c(c1)O)O)C(C)(C)C