(5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one

C21H31BrO — CID 143183595

About (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one

(5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one (PubChem CID 143183595) has the molecular formula C21H31BrO and a molecular weight of 379.38 g/mol. Its IUPAC name is (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one.

Molecular Properties

• Compound Name: (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one
• PubChem CID: 143183595
• Molecular Formula: C21H31BrO
• Molecular Weight: 379.38 g/mol
• Exact Mass: 378.16
• IUPAC Name: (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one
• SMILES: C[C@H](/C=C1\CCC(C)(C)C1=O)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
• InChI: InChI=1S/C21H31BrO/c1-14(12-15-9-11-20(2,3)19(15)23)17-7-8-18-16(13-22)6-5-10-21(17,18)4/h12-14,17-18H,5-11H2,1-4H3/b15-12+,16-13+/t14-,17-,18+,21-/m1/s1
• InChIKey: XPDBZZPWNWRKFA-RSQANESOSA-N
• XLogP: 6.43
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.38
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one?

The IUPAC name of (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one (CID 143183595) is (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one.

What is the SMILES notation for (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one?

The canonical SMILES for (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one is C[C@H](/C=C1\CCC(C)(C)C1=O)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.

What is the InChIKey of (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one?

The InChIKey is XPDBZZPWNWRKFA-RSQANESOSA-N. The full InChI is InChI=1S/C21H31BrO/c1-14(12-15-9-11-20(2,3)19(15)23)17-7-8-18-16(13-22)6-5-10-21(17,18)4/h12-14,17-18H,5-11H2,1-4H3/b15-12+,16-13+/t14-,17-,18+,21-/m1/s1.

What are the key properties of (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one?

(5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one has a molecular weight of 379.38 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one is sourced from PubChem (CID 143183595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).