(2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

C20H27FO — CID 23235045

About (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

(2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal (PubChem CID 23235045) has the molecular formula C20H27FO and a molecular weight of 302.43 g/mol. Its IUPAC name is (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.

Molecular Properties

• Compound Name: (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
• PubChem CID: 23235045
• Molecular Formula: C20H27FO
• Molecular Weight: 302.43 g/mol
• Exact Mass: 302.20
• IUPAC Name: (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
• SMILES: CC1=C(/C=C\C(C)=C(F)\C=C\C(C)=C\C=O)C(C)(C)CCC1
• InChI: InChI=1S/C20H27FO/c1-15(12-14-22)8-11-19(21)17(3)9-10-18-16(2)7-6-13-20(18,4)5/h8-12,14H,6-7,13H2,1-5H3/b10-9-,11-8+,15-12+,19-17-
• InChIKey: LWQLDNOODFVDOM-QTAYYYBWSA-N
• XLogP: 6.01
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	302.43
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?

The IUPAC name of (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal (CID 23235045) is (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.

What is the SMILES notation for (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?

The canonical SMILES for (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal is CC1=C(/C=C\C(C)=C(F)\C=C\C(C)=C\C=O)C(C)(C)CCC1.

What is the InChIKey of (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?

The InChIKey is LWQLDNOODFVDOM-QTAYYYBWSA-N. The full InChI is InChI=1S/C20H27FO/c1-15(12-14-22)8-11-19(21)17(3)9-10-18-16(2)7-6-13-20(18,4)5/h8-12,14H,6-7,13H2,1-5H3/b10-9-,11-8+,15-12+,19-17-.

What are the key properties of (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?

(2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal has a molecular weight of 302.43 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal is sourced from PubChem (CID 23235045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).