ISDA: 7FYM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: W8N

IUPAC Name: 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid

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 H17 Br O3

Molecular weight: 313.187

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
OpenEye OEToolkits	2.0.7	5-(3-bromanyl-4-methyl-phenyl)-3,3-dimethyl-5-oxidanylidene-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O
InChI	InChI	1.06	InChI=1S/C14H17BrO3/c1-9-4-5-10(6-11(9)15)12(16)7-14(2,3)8-13(17)18/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKey	InChI	1.06	BVFFOIBPIINEQR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O
SMILES	CACTVS	3.385	Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	168300882