2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate

C21H32F6O5 — CID 143226499

About 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate

2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate (PubChem CID 143226499) has the molecular formula C21H32F6O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate.

Molecular Properties

• Compound Name: 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate
• PubChem CID: 143226499
• Molecular Formula: C21H32F6O5
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.22
• IUPAC Name: 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate
• SMILES: C=C(C)C(=O)O.CCC1CCC(CCCC(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C1
• InChI: InChI=1S/C17H26F6O3.C4H6O2/c1-3-12-7-8-13(9-12)5-4-6-14(24)26-11(2)10-15(25,16(18,19)20)17(21,22)23;1-3(2)4(5)6/h11-13,25H,3-10H2,1-2H3;1H2,2H3,(H,5,6)
• InChIKey: XYIXJASWXOWLQV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate?

The IUPAC name of 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate (CID 143226499) is 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate.

What is the SMILES notation for 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate?

The canonical SMILES for 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate is C=C(C)C(=O)O.CCC1CCC(CCCC(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C1.

What is the InChIKey of 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate?

The InChIKey is XYIXJASWXOWLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F6O3.C4H6O2/c1-3-12-7-8-13(9-12)5-4-6-14(24)26-11(2)10-15(25,16(18,19)20)17(21,22)23;1-3(2)4(5)6/h11-13,25H,3-10H2,1-2H3;1H2,2H3,(H,5,6).

What are the key properties of 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate?

2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate has a molecular weight of 478.47 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate is sourced from PubChem (CID 143226499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).