8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid

C20H29F3O4 — CID 123828273

About 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid

8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid (PubChem CID 123828273) has the molecular formula C20H29F3O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid.

Molecular Properties

• Compound Name: 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid
• PubChem CID: 123828273
• Molecular Formula: C20H29F3O4
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.20
• IUPAC Name: 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid
• SMILES: CC=C(C(=C(C)C(C)=CC=C(C)OC)C(OC(C)(C)C)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C20H29F3O4/c1-9-15(20(21,22)23)16(17(18(24)25)27-19(5,6)7)14(4)12(2)10-11-13(3)26-8/h9-11,17H,1-8H3,(H,24,25)
• InChIKey: NISGKNFGQOXQCP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid?

The IUPAC name of 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid (CID 123828273) is 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid.

What is the SMILES notation for 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid?

The canonical SMILES for 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid is CC=C(C(=C(C)C(C)=CC=C(C)OC)C(OC(C)(C)C)C(=O)O)C(F)(F)F.

What is the InChIKey of 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid?

The InChIKey is NISGKNFGQOXQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O4/c1-9-15(20(21,22)23)16(17(18(24)25)27-19(5,6)7)14(4)12(2)10-11-13(3)26-8/h9-11,17H,1-8H3,(H,24,25).

What are the key properties of 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid?

8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid has a molecular weight of 390.44 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid is sourced from PubChem (CID 123828273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).