M69
Summary
Name: | (2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione |
Formula: | C13 H11 Cl O3 |
Formal charge: | 0 |
Formula weight: | 250.678 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione |
OpenEye OEToolkits | 2.0.7 | 5-(4-chlorophenyl)-2-(oxidanylmethylidene)cyclohexane-1,3-dione |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C1CC(=O)/C(=C\O)C(=O)C1 |
InChI | InChI | 1.06 | InChI=1S/C13H11ClO3/c14-10-3-1-8(2-4-10)9-5-12(16)11(7-15)13(17)6-9/h1-4,7,9,15H,5-6H2/b11-7-/t9-/m0/s1 |
InChIKey | InChI | 1.06 | ZUPIYVJLAOGIAC-MKVDPYIPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[CH]=[C@@]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2 |
SMILES | CACTVS | 3.385 | O[CH]=[C]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2CC(=O)C(=CO)C(=O)C2)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2CC(=O)C(=CO)C(=O)C2)Cl |