A1H13

3,5,5-trimethylcyclohex-2-en-1-one

Created:	2024-01-11
Last modified:	2024-10-16

Find Related PDB Entry
1 entries where A1H13 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	24
Aromatic Bond Count	0

2D diagram of A1H13

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3,5,5-trimethylcyclohex-2-en-1-one
Synonyms	Isophorone
Systematic Name (OpenEye OEToolkits)	3,5,5-trimethylcyclohex-2-en-1-one
Formula	C₉ H₁₄ O
Molecular Weight	138.207
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1=CC(=O)CC(C)(C)C1
SMILES	OpenEye OEToolkits	2.0.7	CC1=CC(=O)CC(C1)(C)C
Canonical SMILES	CACTVS	3.385	CC1=CC(=O)CC(C)(C)C1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=CC(=O)CC(C1)(C)C
InChI	InChI	1.06	InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKey	InChI	1.06	HJOVHMDZYOCNQW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6544
ChEMBL	CHEMBL1882894
ChEBI	CHEBI:34800

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.