6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one

C19H28O — CID 177412963

About 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one

6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one (PubChem CID 177412963) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
• PubChem CID: 177412963
• Molecular Formula: C19H28O
• Molecular Weight: 272.43 g/mol
• Exact Mass: 272.21
• IUPAC Name: 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
• SMILES: CC(C)=CCC/C(C)=C\CC1(C)C=C(C)C=C(C)C1=O
• InChI: InChI=1S/C19H28O/c1-14(2)8-7-9-15(3)10-11-19(6)13-16(4)12-17(5)18(19)20/h8,10,12-13H,7,9,11H2,1-6H3/b15-10-
• InChIKey: FFNLVNFBDJYMOC-GDNBJRDFSA-N
• XLogP: 5.55
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	272.43
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?

The IUPAC name of 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one (CID 177412963) is 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?

The canonical SMILES for 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one is CC(C)=CCC/C(C)=C\CC1(C)C=C(C)C=C(C)C1=O.

What is the InChIKey of 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?

The InChIKey is FFNLVNFBDJYMOC-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H28O/c1-14(2)8-7-9-15(3)10-11-19(6)13-16(4)12-17(5)18(19)20/h8,10,12-13H,7,9,11H2,1-6H3/b15-10-.

What are the key properties of 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?

6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one has a molecular weight of 272.43 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 177412963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).