methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate

C11H3F13O4 — CID 54036213

IUPACmethyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(=O)C(F)(C(F)(F)F)C(F)(F)C(=O)C(F)=C(F)F
InChIInChI=1S/C11H3F13O4/c1-28-6(27)10(20,21)9(18,19)5(26)7(15,11(22,23)24)8(16,17)3(25)2(12)4(13)14/h1H3
InChIKeyLJDCNEHKHIYQJK-UHFFFAOYSA-N
MW446.12 g/mol
LogP3.55
Rot. Bonds7

About methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate

methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate (PubChem CID 54036213) has the molecular formula C11H3F13O4 and a molecular weight of 446.12 g/mol. Its IUPAC name is methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate
PubChem CID54036213
Molecular FormulaC11H3F13O4
Molecular Weight446.12 g/mol
Exact Mass445.98
IUPAC Namemethyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(=O)C(F)(C(F)(F)F)C(F)(F)C(=O)C(F)=C(F)F
InChIInChI=1S/C11H3F13O4/c1-28-6(27)10(20,21)9(18,19)5(26)7(15,11(22,23)24)8(16,17)3(25)2(12)4(13)14/h1H3
InChIKeyLJDCNEHKHIYQJK-UHFFFAOYSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.12
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate?
The IUPAC name of methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate (CID 54036213) is methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate.
What is the SMILES notation for methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate?
The canonical SMILES for methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate is COC(=O)C(F)(F)C(F)(F)C(=O)C(F)(C(F)(F)F)C(F)(F)C(=O)C(F)=C(F)F.
What is the InChIKey of methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate?
The InChIKey is LJDCNEHKHIYQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F13O4/c1-28-6(27)10(20,21)9(18,19)5(26)7(15,11(22,23)24)8(16,17)3(25)2(12)4(13)14/h1H3.
What are the key properties of methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate?
methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate has a molecular weight of 446.12 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate is sourced from PubChem (CID 54036213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).