methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate

C28H43F3O4 — CID 144668405

About methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate

methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate (PubChem CID 144668405) has the molecular formula C28H43F3O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate.

Molecular Properties

• Compound Name: methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate
• PubChem CID: 144668405
• Molecular Formula: C28H43F3O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.31
• IUPAC Name: methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate
• SMILES: CCCCCCCCC1CCC2Cc3c(cccc3OCC(=O)OC(C)(C)C(F)(F)F)CC12.CO
• InChI: InChI=1S/C27H39F3O3.CH4O/c1-4-5-6-7-8-9-11-19-14-15-21-17-23-20(16-22(19)21)12-10-13-24(23)32-18-25(31)33-26(2,3)27(28,29)30;1-2/h10,12-13,19,21-22H,4-9,11,14-18H2,1-3H3;2H,1H3
• InChIKey: WZBULGCKTMJMJV-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate?

The IUPAC name of methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate (CID 144668405) is methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate.

What is the SMILES notation for methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate?

The canonical SMILES for methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate is CCCCCCCCC1CCC2Cc3c(cccc3OCC(=O)OC(C)(C)C(F)(F)F)CC12.CO.

What is the InChIKey of methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate?

The InChIKey is WZBULGCKTMJMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3O3.CH4O/c1-4-5-6-7-8-9-11-19-14-15-21-17-23-20(16-22(19)21)12-10-13-24(23)32-18-25(31)33-26(2,3)27(28,29)30;1-2/h10,12-13,19,21-22H,4-9,11,14-18H2,1-3H3;2H,1H3.

What are the key properties of methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate?

methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate has a molecular weight of 500.64 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate is sourced from PubChem (CID 144668405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).