(2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C28H43NO3 — CID 173434345

About (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 173434345) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• PubChem CID: 173434345
• Molecular Formula: C28H43NO3
• Molecular Weight: 441.66 g/mol
• Exact Mass: 441.32
• IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-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)NCC(C)OC2CCCCO2)C(C)(C)CCC1
• InChI: InChI=1S/C28H43NO3/c1-21(15-16-25-23(3)13-10-17-28(25,5)6)11-9-12-22(2)19-26(30)29-20-24(4)32-27-14-7-8-18-31-27/h9,11-12,15-16,19,24,27H,7-8,10,13-14,17-18,20H2,1-6H3,(H,29,30)/b12-9+,16-15+,21-11+,22-19+
• InChIKey: VQWIOPKRSACOCV-PIGFBOIVSA-N
• XLogP: 6.57
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.66
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 173434345) is (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-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)NCC(C)OC2CCCCO2)C(C)(C)CCC1.

What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The InChIKey is VQWIOPKRSACOCV-PIGFBOIVSA-N. The full InChI is InChI=1S/C28H43NO3/c1-21(15-16-25-23(3)13-10-17-28(25,5)6)11-9-12-22(2)19-26(30)29-20-24(4)32-27-14-7-8-18-31-27/h9,11-12,15-16,19,24,27H,7-8,10,13-14,17-18,20H2,1-6H3,(H,29,30)/b12-9+,16-15+,21-11+,22-19+.

What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

(2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 441.66 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-3,7-dimethyl-N-[2-(oxan-2-yloxy)propyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 173434345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).