4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one

C27H47NO4 — CID 166811081

About 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one

4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one (PubChem CID 166811081) has the molecular formula C27H47NO4 and a molecular weight of 449.68 g/mol. Its IUPAC name is 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one.

Molecular Properties

• Compound Name: 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one
• PubChem CID: 166811081
• Molecular Formula: C27H47NO4
• Molecular Weight: 449.68 g/mol
• Exact Mass: 449.35
• IUPAC Name: 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one
• SMILES: C=C(C)C(=O)C(C)(C)OCC(C)C(C)(C)OCC(C)(N)OCCC1=CC2CC(C1)C2(C)C
• InChI: InChI=1S/C27H47NO4/c1-18(2)23(29)26(8,9)31-16-19(3)25(6,7)32-17-27(10,28)30-12-11-20-13-21-15-22(14-20)24(21,4)5/h13,19,21-22H,1,11-12,14-17,28H2,2-10H3
• InChIKey: SQCQKNSYSJQYKP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 70.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one?

The IUPAC name of 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one (CID 166811081) is 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one.

What is the SMILES notation for 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one?

The canonical SMILES for 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one is C=C(C)C(=O)C(C)(C)OCC(C)C(C)(C)OCC(C)(N)OCCC1=CC2CC(C1)C2(C)C.

What is the InChIKey of 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one?

The InChIKey is SQCQKNSYSJQYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO4/c1-18(2)23(29)26(8,9)31-16-19(3)25(6,7)32-17-27(10,28)30-12-11-20-13-21-15-22(14-20)24(21,4)5/h13,19,21-22H,1,11-12,14-17,28H2,2-10H3.

What are the key properties of 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one?

4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one has a molecular weight of 449.68 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-amino-2-[2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethoxy]propoxy]-2,3-dimethylbutoxy]-2,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 166811081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).