(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate

C19H14F20O3 — CID 138628171

About (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate

(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate (PubChem CID 138628171) has the molecular formula C19H14F20O3 and a molecular weight of 670.28 g/mol. Its IUPAC name is (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate
• PubChem CID: 138628171
• Molecular Formula: C19H14F20O3
• Molecular Weight: 670.28 g/mol
• Exact Mass: 670.06
• IUPAC Name: (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate
• SMILES: C=C(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C(=C)C
• InChI: InChI=1S/C19H14F20O3/c1-7(2)9(40)42-6-11(22,23)13(26,27)15(30,31)17(34,35)19(38,39)18(36,37)16(32,33)14(28,29)12(24,25)10(20,21)5-41-8(3)4/h1,3,5-6H2,2,4H3
• InChIKey: COHFDHYWKVQDJC-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.28
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate?

The IUPAC name of (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate (CID 138628171) is (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate.

What is the SMILES notation for (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate?

The canonical SMILES for (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate is C=C(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C(=C)C.

What is the InChIKey of (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate?

The InChIKey is COHFDHYWKVQDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F20O3/c1-7(2)9(40)42-6-11(22,23)13(26,27)15(30,31)17(34,35)19(38,39)18(36,37)16(32,33)14(28,29)12(24,25)10(20,21)5-41-8(3)4/h1,3,5-6H2,2,4H3.

What are the key properties of (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate?

(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate has a molecular weight of 670.28 g/mol, XLogP of 8.01, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate is sourced from PubChem (CID 138628171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).