(2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C28H42FNO — CID 169177743

About (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 169177743) has the molecular formula C28H42FNO and a molecular weight of 427.65 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• PubChem CID: 169177743
• Molecular Formula: C28H42FNO
• Molecular Weight: 427.65 g/mol
• Exact Mass: 427.33
• IUPAC Name: (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2CCC(F)CC2)C(C)(C)CCC1(C)C
• InChI: InChI=1S/C28H42FNO/c1-20(11-16-25-22(3)27(4,5)17-18-28(25,6)7)9-8-10-21(2)19-26(31)30-24-14-12-23(29)13-15-24/h8-11,16,19,23-24H,12-15,17-18H2,1-7H3,(H,30,31)/b10-8+,16-11+,20-9+,21-19+
• InChIKey: OAJFAVUYJKXBKL-CUSYJEAJSA-N
• XLogP: 7.55
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.65
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The IUPAC name of (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 169177743) is (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

What is the SMILES notation for (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The canonical SMILES for (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2CCC(F)CC2)C(C)(C)CCC1(C)C.

What is the InChIKey of (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The InChIKey is OAJFAVUYJKXBKL-CUSYJEAJSA-N. The full InChI is InChI=1S/C28H42FNO/c1-20(11-16-25-22(3)27(4,5)17-18-28(25,6)7)9-8-10-21(2)19-26(31)30-24-14-12-23(29)13-15-24/h8-11,16,19,23-24H,12-15,17-18H2,1-7H3,(H,30,31)/b10-8+,16-11+,20-9+,21-19+.

What are the key properties of (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

(2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 427.65 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,3,3,6,6-pentamethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 169177743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).