ISDA: 9XJZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E0K

IUPAC Name: hexyl 2-[3,4,5-tris(oxidanyl)phenyl]ethanoate

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 H20 O5

Molecular weight: 268.306

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	hexyl 2-[3,4,5-tris(oxidanyl)phenyl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H20O5/c1-2-3-4-5-6-19-13(17)9-10-7-11(15)14(18)12(16)8-10/h7-8,15-16,18H,2-6,9H2,1H3
InChIKey	InChI	1.06	DAIPDRUTSPAQLC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCOC(=O)Cc1cc(O)c(O)c(O)c1
SMILES	CACTVS	3.385	CCCCCCOC(=O)Cc1cc(O)c(O)c(O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCOC(=O)Cc1cc(c(c(c1)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCOC(=O)Cc1cc(c(c(c1)O)O)O