7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one

C23H40O4 — CID 157191805

About 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one

7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one (PubChem CID 157191805) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one.

Molecular Properties

• Compound Name: 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one
• PubChem CID: 157191805
• Molecular Formula: C23H40O4
• Molecular Weight: 380.57 g/mol
• Exact Mass: 380.29
• IUPAC Name: 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one
• SMILES: C=C(C)C(=O)CCC(C)COCC(C)(C)COCC(C)CCC(=O)C(=C)C
• InChI: InChI=1S/C23H40O4/c1-17(2)21(24)11-9-19(5)13-26-15-23(7,8)16-27-14-20(6)10-12-22(25)18(3)4/h19-20H,1,3,9-16H2,2,4-8H3
• InChIKey: JGHREFNAYSCMHC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one?

The IUPAC name of 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one (CID 157191805) is 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one.

What is the SMILES notation for 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one?

The canonical SMILES for 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one is C=C(C)C(=O)CCC(C)COCC(C)(C)COCC(C)CCC(=O)C(=C)C.

What is the InChIKey of 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one?

The InChIKey is JGHREFNAYSCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-17(2)21(24)11-9-19(5)13-26-15-23(7,8)16-27-14-20(6)10-12-22(25)18(3)4/h19-20H,1,3,9-16H2,2,4-8H3.

What are the key properties of 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one?

7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one has a molecular weight of 380.57 g/mol, XLogP of 5.17, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one is sourced from PubChem (CID 157191805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).