[(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate

C22H33BrO2 — CID 11112339

About [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate

[(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate (PubChem CID 11112339) has the molecular formula C22H33BrO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate.

Molecular Properties

• Compound Name: [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
• PubChem CID: 11112339
• Molecular Formula: C22H33BrO2
• Molecular Weight: 409.41 g/mol
• Exact Mass: 408.17
• IUPAC Name: [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
• SMILES: CC(=O)OC/C=C(C)\C=C\[C@H](Br)[C@H](C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C22H33BrO2/c1-16(13-15-25-19(4)24)9-12-21(23)18(3)10-11-20-17(2)8-7-14-22(20,5)6/h9-13,18,21H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13-/t18-,21+/m1/s1
• InChIKey: LYLDVNKFOJOCMY-FWIKKAAPSA-N
• XLogP: 6.53
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.41
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?

The IUPAC name of [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate (CID 11112339) is [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate.

What is the SMILES notation for [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?

The canonical SMILES for [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate is CC(=O)OC/C=C(C)\C=C\[C@H](Br)[C@H](C)/C=C/C1=C(C)CCCC1(C)C.

What is the InChIKey of [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?

The InChIKey is LYLDVNKFOJOCMY-FWIKKAAPSA-N. The full InChI is InChI=1S/C22H33BrO2/c1-16(13-15-25-19(4)24)9-12-21(23)18(3)10-11-20-17(2)8-7-14-22(20,5)6/h9-13,18,21H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13-/t18-,21+/m1/s1.

What are the key properties of [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?

[(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate has a molecular weight of 409.41 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate is sourced from PubChem (CID 11112339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).