[6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate

C22H34O3 — CID 54523864

About [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate

[6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate (PubChem CID 54523864) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate.

Molecular Properties

• Compound Name: [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
• PubChem CID: 54523864
• Molecular Formula: C22H34O3
• Molecular Weight: 346.51 g/mol
• Exact Mass: 346.25
• IUPAC Name: [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
• SMILES: CC(=O)OCC=C(C)C=CC(O)C(C)=CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C22H34O3/c1-16(13-15-25-19(4)23)9-12-21(24)18(3)10-11-20-17(2)8-7-14-22(20,5)6/h9-10,12-13,21,24H,7-8,11,14-15H2,1-6H3
• InChIKey: YRSRWAVBXGMWEI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate?

The IUPAC name of [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate (CID 54523864) is [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate.

What is the SMILES notation for [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate?

The canonical SMILES for [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate is CC(=O)OCC=C(C)C=CC(O)C(C)=CCC1=C(C)CCCC1(C)C.

What is the InChIKey of [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate?

The InChIKey is YRSRWAVBXGMWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-16(13-15-25-19(4)23)9-12-21(24)18(3)10-11-20-17(2)8-7-14-22(20,5)6/h9-10,12-13,21,24H,7-8,11,14-15H2,1-6H3.

What are the key properties of [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate?

[6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate has a molecular weight of 346.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate is sourced from PubChem (CID 54523864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).