ISDA: 27RC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MHP

IUPAC Name: 2,5-di~{tert}-butyl-4-methoxy-phenol

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: C15 H24 O2

Molecular weight: 236.350

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,5-di~{tert}-butyl-4-methoxy-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H24O2/c1-14(2,3)10-9-13(17-7)11(8-12(10)16)15(4,5)6/h8-9,16H,1-7H3
InChIKey	InChI	1.06	FLLRQABPKFCXSO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(c(O)cc1C(C)(C)C)C(C)(C)C
SMILES	CACTVS	3.385	COc1cc(c(O)cc1C(C)(C)C)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OC)C(C)(C)C)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OC)C(C)(C)C)O