ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate

C20H14F22O4 — CID 175429588

About ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate

ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate (PubChem CID 175429588) has the molecular formula C20H14F22O4 and a molecular weight of 736.28 g/mol. Its IUPAC name is ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate.

Molecular Properties

• Compound Name: ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate
• PubChem CID: 175429588
• Molecular Formula: C20H14F22O4
• Molecular Weight: 736.28 g/mol
• Exact Mass: 736.05
• IUPAC Name: ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate
• SMILES: C=C(C(=O)OCC)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=C(C(=O)OCC)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11H7F13O2.C9H7F9O2/c1-3-26-5(25)4(2)6(12,10(19,20)21)7(13,14)8(15,16)9(17,18)11(22,23)24;1-3-20-5(19)4(2)6(10,8(13,14)15)7(11,12)9(16,17)18/h2-3H2,1H3;2-3H2,1H3
• InChIKey: JFQHTSBIHQOLQU-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.28
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate?

The IUPAC name of ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate (CID 175429588) is ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate.

What is the SMILES notation for ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate?

The canonical SMILES for ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate is C=C(C(=O)OCC)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=C(C(=O)OCC)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F.

What is the InChIKey of ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate?

The InChIKey is JFQHTSBIHQOLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F13O2.C9H7F9O2/c1-3-26-5(25)4(2)6(12,10(19,20)21)7(13,14)8(15,16)9(17,18)11(22,23)24;1-3-20-5(19)4(2)6(10,8(13,14)15)7(11,12)9(16,17)18/h2-3H2,1H3;2-3H2,1H3.

What are the key properties of ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate?

ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate has a molecular weight of 736.28 g/mol, XLogP of 8.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 175429588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).