2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione

C29H34O4 — CID 91334937

About 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione (PubChem CID 91334937) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione
• PubChem CID: 91334937
• Molecular Formula: C29H34O4
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.25
• IUPAC Name: 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione
• SMILES: C=C(c1ccc(C2C(=O)OC(C)(C)OC2=O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C29H34O4/c1-17-15-22-23(28(5,6)14-13-27(22,3)4)16-21(17)18(2)19-9-11-20(12-10-19)24-25(30)32-29(7,8)33-26(24)31/h9-12,15-16,24H,2,13-14H2,1,3-8H3
• InChIKey: WESPKZLOIHGDDS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione?

The IUPAC name of 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione (CID 91334937) is 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione.

What is the SMILES notation for 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione?

The canonical SMILES for 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione is C=C(c1ccc(C2C(=O)OC(C)(C)OC2=O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione?

The InChIKey is WESPKZLOIHGDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-17-15-22-23(28(5,6)14-13-27(22,3)4)16-21(17)18(2)19-9-11-20(12-10-19)24-25(30)32-29(7,8)33-26(24)31/h9-12,15-16,24H,2,13-14H2,1,3-8H3.

What are the key properties of 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione?

2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione has a molecular weight of 446.59 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 91334937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).