1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene

C22H22F4 — CID 144809549

About 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene

1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene (PubChem CID 144809549) has the molecular formula C22H22F4 and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene
• PubChem CID: 144809549
• Molecular Formula: C22H22F4
• Molecular Weight: 362.41 g/mol
• Exact Mass: 362.17
• IUPAC Name: 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene
• SMILES: C=C(C)/C=C\C(=C)C#CC(=C)C(F)(F)C(F)(F)C(=C)C1=CC=C(C)CC1
• InChI: InChI=1S/C22H22F4/c1-15(2)7-8-16(3)9-12-18(5)21(23,24)22(25,26)19(6)20-13-10-17(4)11-14-20/h7-8,10,13H,1,3,5-6,11,14H2,2,4H3/b8-7-
• InChIKey: KOCIDCVQDYRTPR-FPLPWBNLSA-N
• XLogP: 6.73
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.41
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene?

The IUPAC name of 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene (CID 144809549) is 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene.

What is the SMILES notation for 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene?

The canonical SMILES for 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene is C=C(C)/C=C\C(=C)C#CC(=C)C(F)(F)C(F)(F)C(=C)C1=CC=C(C)CC1.

What is the InChIKey of 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene?

The InChIKey is KOCIDCVQDYRTPR-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H22F4/c1-15(2)7-8-16(3)9-12-18(5)21(23,24)22(25,26)19(6)20-13-10-17(4)11-14-20/h7-8,10,13H,1,3,5-6,11,14H2,2,4H3/b8-7-.

What are the key properties of 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene?

1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene has a molecular weight of 362.41 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 144809549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).