5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one

C30H39F3N4O — CID 177252544

About 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one

5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one (PubChem CID 177252544) has the molecular formula C30H39F3N4O and a molecular weight of 528.66 g/mol. Its IUPAC name is 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one
• PubChem CID: 177252544
• Molecular Formula: C30H39F3N4O
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.31
• IUPAC Name: 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one
• SMILES: CC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3nccc(C(F)(F)F)n3)c(=O)c2)C(C)(C)CCC1
• InChI: InChI=1S/C30H39F3N4O/c1-21(9-6-10-22(2)14-15-25-23(3)12-8-17-29(25,4)5)11-7-13-24-19-27(38)37(35-20-24)28-34-18-16-26(36-28)30(31,32)33/h10-11,16,18-20H,6-9,12-15,17H2,1-5H3/b21-11+,22-10+
• InChIKey: NTTOEDSGGYSCFT-LRQJTZJKSA-N
• XLogP: 7.95
• TPSA: 60.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one?

The IUPAC name of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one (CID 177252544) is 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one.

What is the SMILES notation for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one?

The canonical SMILES for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one is CC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3nccc(C(F)(F)F)n3)c(=O)c2)C(C)(C)CCC1.

What is the InChIKey of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one?

The InChIKey is NTTOEDSGGYSCFT-LRQJTZJKSA-N. The full InChI is InChI=1S/C30H39F3N4O/c1-21(9-6-10-22(2)14-15-25-23(3)12-8-17-29(25,4)5)11-7-13-24-19-27(38)37(35-20-24)28-34-18-16-26(36-28)30(31,32)33/h10-11,16,18-20H,6-9,12-15,17H2,1-5H3/b21-11+,22-10+.

What are the key properties of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one?

5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one has a molecular weight of 528.66 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyridazin-3-one is sourced from PubChem (CID 177252544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).