2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione

C28H33NO2 — CID 11452746

About 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione

2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione (PubChem CID 11452746) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione
• PubChem CID: 11452746
• Molecular Formula: C28H33NO2
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.25
• IUPAC Name: 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione
• SMILES: C=C(c1ccc(C2C(=O)CCCC2=O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H33NO2/c1-17-14-21-22(28(5,6)13-12-27(21,3)4)15-20(17)18(2)23-11-10-19(16-29-23)26-24(30)8-7-9-25(26)31/h10-11,14-16,26H,2,7-9,12-13H2,1,3-6H3
• InChIKey: KLNFUYBAGZSBNU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 47.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione?

The IUPAC name of 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione (CID 11452746) is 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione.

What is the SMILES notation for 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione?

The canonical SMILES for 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione is C=C(c1ccc(C2C(=O)CCCC2=O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione?

The InChIKey is KLNFUYBAGZSBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c1-17-14-21-22(28(5,6)13-12-27(21,3)4)15-20(17)18(2)23-11-10-19(16-29-23)26-24(30)8-7-9-25(26)31/h10-11,14-16,26H,2,7-9,12-13H2,1,3-6H3.

What are the key properties of 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione?

2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione has a molecular weight of 415.58 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione is sourced from PubChem (CID 11452746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).