(2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C29H37NO2 — CID 135384966

About (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 135384966) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• PubChem CID: 135384966
• Molecular Formula: C29H37NO2
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.28
• IUPAC Name: (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)N(C)CC(=O)c2ccccc2)C(C)(C)CCC1
• InChI: InChI=1S/C29H37NO2/c1-22(17-18-26-24(3)14-11-19-29(26,4)5)12-10-13-23(2)20-28(32)30(6)21-27(31)25-15-8-7-9-16-25/h7-10,12-13,15-18,20H,11,14,19,21H2,1-6H3/b13-10+,18-17+,22-12-,23-20+
• InChIKey: PTJCWBPJYCVKTA-AMOGGYIESA-N
• XLogP: 6.86
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The IUPAC name of (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 135384966) is (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

What is the SMILES notation for (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The canonical SMILES for (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)N(C)CC(=O)c2ccccc2)C(C)(C)CCC1.

What is the InChIKey of (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The InChIKey is PTJCWBPJYCVKTA-AMOGGYIESA-N. The full InChI is InChI=1S/C29H37NO2/c1-22(17-18-26-24(3)14-11-19-29(26,4)5)12-10-13-23(2)20-28(32)30(6)21-27(31)25-15-8-7-9-16-25/h7-10,12-13,15-18,20H,11,14,19,21H2,1-6H3/b13-10+,18-17+,22-12-,23-20+.

What are the key properties of (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

(2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 431.62 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6Z,8E)-N,3,7-trimethyl-N-phenacyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 135384966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).