ISDA: 9WZW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EYS

IUPAC Name: 5,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexa-2,3-dienoic 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: C16 H17 F3 O2

Molecular weight: 298.300

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexa-2,3-dienoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H17F3O2/c1-15(2,3)9-8-12(14(20)21)10-11-4-6-13(7-5-11)16(17,18)19/h4-7,9H,10H2,1-3H3,(H,20,21)/t8-/m0/s1
InChIKey	InChI	1.06	ASHJZLUZCFAORV-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)[CH]=[C@]=[C](Cc1ccc(cc1)C(F)(F)F)C(O)=O
SMILES	CACTVS	3.385	CC(C)(C)[CH]=[C]=[C](Cc1ccc(cc1)C(F)(F)F)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)C=C=C(Cc1ccc(cc1)C(F)(F)F)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)C=C=C(Cc1ccc(cc1)C(F)(F)F)C(=O)O