ISDA: 9QMH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7J

IUPAC Name: Trinexapac-ethyl

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCC(=O)C1=CC1CC1

InChI: InChI=1S/C10H12O2/c11-9-2-1-3-10(12)8(9)6-7-4-5-7/h6-7H,1-5H2

InChI Key: FANFRWRCMPAMAF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H16 O5

Molecular weight: 252.263

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	ethyl 4-[cyclopropyl(oxidanyl)methylidene]-3,5-bis(oxidanylidene)cyclohexane-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-/t8-/m0/s1
InChIKey	InChI	1.06	RVKCCVTVZORVGD-WYNUBKAASA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)[CH]1CC(=O)[C@](C(=O)C1)=[C](O)C2CC2
SMILES	CACTVS	3.385	CCOC(=O)[CH]1CC(=O)[C](C(=O)C1)=[C](O)C2CC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1