2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one

C28H50O2 — CID 169186223

About 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one

2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one (PubChem CID 169186223) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one.

Molecular Properties

• Compound Name: 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one
• PubChem CID: 169186223
• Molecular Formula: C28H50O2
• Molecular Weight: 418.71 g/mol
• Exact Mass: 418.38
• IUPAC Name: 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one
• SMILES: CC.CCCC(C)CC=C(C)C.COCCCCC12C=C(C)C(=O)CC(C1)C(C)=C2
• InChI: InChI=1S/C16H24O2.C10H20.C2H6/c1-12-9-16(6-4-5-7-18-3)10-13(2)15(17)8-14(12)11-16;1-5-6-10(4)8-7-9(2)3;1-2/h9-10,14H,4-8,11H2,1-3H3;7,10H,5-6,8H2,1-4H3;1-2H3
• InChIKey: YMDBRSHVOPEPEH-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.71
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one?

The IUPAC name of 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one (CID 169186223) is 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one.

What is the SMILES notation for 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one?

The canonical SMILES for 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one is CC.CCCC(C)CC=C(C)C.COCCCCC12C=C(C)C(=O)CC(C1)C(C)=C2.

What is the InChIKey of 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one?

The InChIKey is YMDBRSHVOPEPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C10H20.C2H6/c1-12-9-16(6-4-5-7-18-3)10-13(2)15(17)8-14(12)11-16;1-5-6-10(4)8-7-9(2)3;1-2/h9-10,14H,4-8,11H2,1-3H3;7,10H,5-6,8H2,1-4H3;1-2H3.

What are the key properties of 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one?

2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one has a molecular weight of 418.71 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyloct-2-ene;ethane;6-(4-methoxybutyl)-4,8-dimethylbicyclo[4.2.1]nona-4,7-dien-3-one is sourced from PubChem (CID 169186223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).