ISDA: 27RE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MHR

IUPAC Name: 2,5-di-(3'-methyl-3'-pentyl)-hydroquinone

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: C18 H30 O2

Molecular weight: 278.430

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 14

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H30O2/c1-7-17(5,8-2)13-11-16(20)14(12-15(13)19)18(6,9-3)10-4/h11-12,19-20H,7-10H2,1-6H3
InChIKey	InChI	1.06	WZTIODSAMDFHIB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(C)(CC)c1cc(O)c(cc1O)C(C)(CC)CC
SMILES	CACTVS	3.385	CCC(C)(CC)c1cc(O)c(cc1O)C(C)(CC)CC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(C)(CC)c1cc(c(cc1O)C(C)(CC)CC)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)(CC)c1cc(c(cc1O)C(C)(CC)CC)O

Chemical Database Mapping