ISDA: 9QDL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J2J

IUPAC Name: Ubiquinone-6

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CC(=O)C=C1

InChI: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

InChI Key: AZQWKYJCGOJGHM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C39 H58 O4

Molecular weight: 590.875

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 29

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(2~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18?,30-20?,31-22?,32-24?,33-26+
InChIKey	InChI	1.06	GXNFPEOUKFOTKY-YSWHJMGVSA-N
SMILES_CANONICAL	CACTVS	3.385	COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
SMILES	CACTVS	3.385	COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C