ISDA: 9VMC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ESS

IUPAC Name: 5,5-dimethyl-2-[(2-methylphenyl)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 H20 O2

Molecular weight: 244.329

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H20O2/c1-12-7-5-6-8-13(12)11-14(15(17)18)9-10-16(2,3)4/h5-8,10H,11H2,1-4H3,(H,17,18)/t9-/m0/s1
InChIKey	InChI	1.06	HFSPPWGSBQSDNV-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1C[C](=[C@@]=[CH]C(C)(C)C)C(O)=O
SMILES	CACTVS	3.385	Cc1ccccc1C[C](=[C]=[CH]C(C)(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccccc1CC(=C=CC(C)(C)C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1CC(=C=CC(C)(C)C)C(=O)O