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

C22H34O3 — CID 11163804

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

[(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate (PubChem CID 11163804) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate.

Molecular Properties

• Compound Name: [(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
• PubChem CID: 11163804
• Molecular Formula: C22H34O3
• Molecular Weight: 346.51 g/mol
• Exact Mass: 346.25
• IUPAC Name: [(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
• SMILES: CC(=O)OC/C=C(C)\C=C/C(O)/C(C)=C/CC1=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/b12-9-,16-13-,18-10+
• InChIKey: YRSRWAVBXGMWEI-BUXFVHBUSA-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 [(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate?

The IUPAC name of [(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate (CID 11163804) is [(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate.

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

The canonical SMILES for [(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate is CC(=O)OC/C=C(C)\C=C/C(O)/C(C)=C/CC1=C(C)CCCC1(C)C.

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

The InChIKey is YRSRWAVBXGMWEI-BUXFVHBUSA-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/b12-9-,16-13-,18-10+.

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

[(2Z,4Z,7E)-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 [(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate is sourced from PubChem (CID 11163804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).