[3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate

C29H30F22O9 — CID 91163868

About [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate

[3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate (PubChem CID 91163868) has the molecular formula C29H30F22O9 and a molecular weight of 940.51 g/mol. Its IUPAC name is [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate
• PubChem CID: 91163868
• Molecular Formula: C29H30F22O9
• Molecular Weight: 940.51 g/mol
• Exact Mass: 940.15
• IUPAC Name: [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F.C=C(C)C(=O)OC(C)C(F)(F)C(O)(C(F)F)C(F)(F)F.C=C(C)C(=O)OCC(F)(F)C(O)(C(F)F)C(F)(F)F
• InChI: InChI=1S/C10H10F8O3.C10H11F7O3.C9H9F7O3/c1-4(2)6(19)21-5(3)7(11,12)8(20,9(13,14)15)10(16,17)18;1-4(2)6(18)20-5(3)9(13,14)8(19,7(11)12)10(15,16)17;1-4(2)5(17)19-3-7(12,13)8(18,6(10)11)9(14,15)16/h5,20H,1H2,2-3H3;5,7,19H,1H2,2-3H3;6,18H,1,3H2,2H3
• InChIKey: YREIVZPCJNOWDM-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.51
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate?

The IUPAC name of [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate (CID 91163868) is [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate?

The canonical SMILES for [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F.C=C(C)C(=O)OC(C)C(F)(F)C(O)(C(F)F)C(F)(F)F.C=C(C)C(=O)OCC(F)(F)C(O)(C(F)F)C(F)(F)F.

What is the InChIKey of [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate?

The InChIKey is YREIVZPCJNOWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F8O3.C10H11F7O3.C9H9F7O3/c1-4(2)6(19)21-5(3)7(11,12)8(20,9(13,14)15)10(16,17)18;1-4(2)6(18)20-5(3)9(13,14)8(19,7(11)12)10(15,16)17;1-4(2)5(17)19-3-7(12,13)8(18,6(10)11)9(14,15)16/h5,20H,1H2,2-3H3;5,7,19H,1H2,2-3H3;6,18H,1,3H2,2H3.

What are the key properties of [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate?

[3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 940.51 g/mol, XLogP of 7.97, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 91163868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).