(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate

C18H18F12O6 — CID 20668058

About (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate

(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate (PubChem CID 20668058) has the molecular formula C18H18F12O6 and a molecular weight of 558.31 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate.

Molecular Properties

• Compound Name: (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate
• PubChem CID: 20668058
• Molecular Formula: C18H18F12O6
• Molecular Weight: 558.31 g/mol
• Exact Mass: 558.09
• IUPAC Name: (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate
• SMILES: C=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(CO)OC(=O)C=C
• InChI: InChI=1S/C18H18F12O6/c1-3-11(33)35-8-9(32)5-13(19,20)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)6-10(7-31)36-12(34)4-2/h3-4,9-10,31-32H,1-2,5-8H2
• InChIKey: PFVVXHXRLCKCDG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.31
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate?

The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate (CID 20668058) is (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate.

What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate?

The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate is C=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(CO)OC(=O)C=C.

What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate?

The InChIKey is PFVVXHXRLCKCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F12O6/c1-3-11(33)35-8-9(32)5-13(19,20)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)6-10(7-31)36-12(34)4-2/h3-4,9-10,31-32H,1-2,5-8H2.

What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate?

(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate has a molecular weight of 558.31 g/mol, XLogP of 3.76, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate is sourced from PubChem (CID 20668058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).