2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol

C13H8F18O4 — CID 87359737

About 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol

2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol (PubChem CID 87359737) has the molecular formula C13H8F18O4 and a molecular weight of 570.17 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol.

Molecular Properties

• Compound Name: 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol
• PubChem CID: 87359737
• Molecular Formula: C13H8F18O4
• Molecular Weight: 570.17 g/mol
• Exact Mass: 570.01
• IUPAC Name: 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol
• SMILES: C=C(C)C(=O)O.OC(F)(F)C(O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C9H2F18O2.C4H6O2/c10-1(11,2(12,13)4(16,17)6(20,21)8(23,24)25)3(14,15)5(18,19)7(22,28)9(26,27)29;1-3(2)4(5)6/h28-29H;1H2,2H3,(H,5,6)
• InChIKey: AMOJUQZOPFOGQA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.17
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol?

The IUPAC name of 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol (CID 87359737) is 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol.

What is the SMILES notation for 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol?

The canonical SMILES for 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol is C=C(C)C(=O)O.OC(F)(F)C(O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol?

The InChIKey is AMOJUQZOPFOGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F18O2.C4H6O2/c10-1(11,2(12,13)4(16,17)6(20,21)8(23,24)25)3(14,15)5(18,19)7(22,28)9(26,27)29;1-3(2)4(5)6/h28-29H;1H2,2H3,(H,5,6).

What are the key properties of 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol?

2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol has a molecular weight of 570.17 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol is sourced from PubChem (CID 87359737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).