2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohexane-1,3-dione

C30H36O2 — CID 11407726

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

2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohexane-1,3-dione (PubChem CID 11407726) has the molecular formula C30H36O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohexane-1,3-dione
• PubChem CID: 11407726
• Molecular Formula: C30H36O2
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.27
• IUPAC Name: 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohexane-1,3-dione
• SMILES: Cc1cc2c(cc1C1(c3ccc(C4C(=O)CCCC4=O)cc3)CC1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C30H36O2/c1-19-17-23-24(29(4,5)14-13-28(23,2)3)18-22(19)30(15-16-30)21-11-9-20(10-12-21)27-25(31)7-6-8-26(27)32/h9-12,17-18,27H,6-8,13-16H2,1-5H3
• InChIKey: OTBAXFGVWMIATJ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohexane-1,3-dione (CID 11407726) is 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohexane-1,3-dione.

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

The canonical SMILES for 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohexane-1,3-dione is Cc1cc2c(cc1C1(c3ccc(C4C(=O)CCCC4=O)cc3)CC1)C(C)(C)CCC2(C)C.

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

The InChIKey is OTBAXFGVWMIATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O2/c1-19-17-23-24(29(4,5)14-13-28(23,2)3)18-22(19)30(15-16-30)21-11-9-20(10-12-21)27-25(31)7-6-8-26(27)32/h9-12,17-18,27H,6-8,13-16H2,1-5H3.

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

2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohexane-1,3-dione has a molecular weight of 428.62 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 11407726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).