[(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate

C36H58F2O2 — CID 6439883

About [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate

[(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate (PubChem CID 6439883) has the molecular formula C36H58F2O2 and a molecular weight of 560.85 g/mol. Its IUPAC name is [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate
• PubChem CID: 6439883
• Molecular Formula: C36H58F2O2
• Molecular Weight: 560.85 g/mol
• Exact Mass: 560.44
• IUPAC Name: [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C(F)(F)CCC1(C)C
• InChI: InChI=1S/C36H58F2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(39)40-29-26-31(3)22-20-21-30(2)24-25-33-32(4)36(37,38)28-27-35(33,5)6/h20-22,24-26H,7-19,23,27-29H2,1-6H3/b22-20+,25-24+,30-21-,31-26-
• InChIKey: BNKWHAFOXQWHMR-CUUDTTGWSA-N
• XLogP: 11.79
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.85
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate?

The IUPAC name of [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate (CID 6439883) is [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate.

What is the SMILES notation for [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate?

The canonical SMILES for [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C(F)(F)CCC1(C)C.

What is the InChIKey of [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate?

The InChIKey is BNKWHAFOXQWHMR-CUUDTTGWSA-N. The full InChI is InChI=1S/C36H58F2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(39)40-29-26-31(3)22-20-21-30(2)24-25-33-32(4)36(37,38)28-27-35(33,5)6/h20-22,24-26H,7-19,23,27-29H2,1-6H3/b22-20+,25-24+,30-21-,31-26-.

What are the key properties of [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate?

[(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate has a molecular weight of 560.85 g/mol, XLogP of 11.79, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z,4E,6Z,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] hexadecanoate is sourced from PubChem (CID 6439883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).