2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one

C28H44O4 — CID 89227371

About 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one

2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one (PubChem CID 89227371) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one
• PubChem CID: 89227371
• Molecular Formula: C28H44O4
• Molecular Weight: 444.66 g/mol
• Exact Mass: 444.32
• IUPAC Name: 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one
• SMILES: C=CCC(COC(C)(C)C(C)(C)C(=O)C(OC(C)(C)C)c1ccccc1)C(=O)C(C)(C)C
• InChI: InChI=1S/C28H44O4/c1-12-16-21(23(29)25(2,3)4)19-31-28(10,11)27(8,9)24(30)22(32-26(5,6)7)20-17-14-13-15-18-20/h12-15,17-18,21-22H,1,16,19H2,2-11H3
• InChIKey: FSNJVFVHERWZGS-UHFFFAOYSA-N
• XLogP: 6.74
• 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	444.66
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one?

The IUPAC name of 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one (CID 89227371) is 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one.

What is the SMILES notation for 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one?

The canonical SMILES for 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one is C=CCC(COC(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-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one?

The InChIKey is FSNJVFVHERWZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O4/c1-12-16-21(23(29)25(2,3)4)19-31-28(10,11)27(8,9)24(30)22(32-26(5,6)7)20-17-14-13-15-18-20/h12-15,17-18,21-22H,1,16,19H2,2-11H3.

What are the key properties of 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one?

2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one has a molecular weight of 444.66 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one is sourced from PubChem (CID 89227371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).