2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one

C28H46O4 — CID 143152643

About 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one

2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one (PubChem CID 143152643) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one.

Molecular Properties

• Compound Name: 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one
• PubChem CID: 143152643
• Molecular Formula: C28H46O4
• Molecular Weight: 446.67 g/mol
• Exact Mass: 446.34
• IUPAC Name: 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one
• SMILES: CC(CCCOC(C)(C)C(C)(C)C(=O)C(OC(C)(C)C)c1ccccc1)C(=O)C(C)(C)C
• InChI: InChI=1S/C28H46O4/c1-20(23(29)25(2,3)4)16-15-19-31-28(10,11)27(8,9)24(30)22(32-26(5,6)7)21-17-13-12-14-18-21/h12-14,17-18,20,22H,15-16,19H2,1-11H3
• InChIKey: HPVIBYUVSVNROY-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.67
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one?

The IUPAC name of 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one (CID 143152643) is 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one.

What is the SMILES notation for 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one?

The canonical SMILES for 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one is CC(CCCOC(C)(C)C(C)(C)C(=O)C(OC(C)(C)C)c1ccccc1)C(=O)C(C)(C)C.

What is the InChIKey of 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one?

The InChIKey is HPVIBYUVSVNROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-20(23(29)25(2,3)4)16-15-19-31-28(10,11)27(8,9)24(30)22(32-26(5,6)7)21-17-13-12-14-18-21/h12-14,17-18,20,22H,15-16,19H2,1-11H3.

What are the key properties of 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one?

2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one has a molecular weight of 446.67 g/mol, XLogP of 6.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one is sourced from PubChem (CID 143152643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).