1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one

C19H34INO — CID 166978094

About 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one

1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one (PubChem CID 166978094) has the molecular formula C19H34INO and a molecular weight of 419.39 g/mol. Its IUPAC name is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one.

Molecular Properties

• Compound Name: 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one
• PubChem CID: 166978094
• Molecular Formula: C19H34INO
• Molecular Weight: 419.39 g/mol
• Exact Mass: 419.17
• IUPAC Name: 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one
• SMILES: CC1(C)CCN(C(C)(C)C)C=C1C(=O)CCCCCCCI
• InChI: InChI=1S/C19H34INO/c1-18(2,3)21-14-12-19(4,5)16(15-21)17(22)11-9-7-6-8-10-13-20/h15H,6-14H2,1-5H3
• InChIKey: WIAZDCPVUYLCMW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.39
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one?

The IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one (CID 166978094) is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one.

What is the SMILES notation for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one?

The canonical SMILES for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one is CC1(C)CCN(C(C)(C)C)C=C1C(=O)CCCCCCCI.

What is the InChIKey of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one?

The InChIKey is WIAZDCPVUYLCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34INO/c1-18(2,3)21-14-12-19(4,5)16(15-21)17(22)11-9-7-6-8-10-13-20/h15H,6-14H2,1-5H3.

What are the key properties of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one?

1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one has a molecular weight of 419.39 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one is sourced from PubChem (CID 166978094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).