methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate

C11H7F13O2 — CID 18966801

IUPACmethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
SMILESC=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C11H7F13O2/c1-4(5(25)26-2)3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1,3H2,2H3
InChIKeyHYHNUKRVDUUMIF-UHFFFAOYSA-N
MW418.15 g/mol
LogP4.84
Rot. Bonds7

About methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate

methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate (PubChem CID 18966801) has the molecular formula C11H7F13O2 and a molecular weight of 418.15 g/mol. Its IUPAC name is methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate.

Molecular Properties

Compound Namemethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
PubChem CID18966801
Molecular FormulaC11H7F13O2
Molecular Weight418.15 g/mol
Exact Mass418.02
IUPAC Namemethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
SMILESC=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C11H7F13O2/c1-4(5(25)26-2)3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1,3H2,2H3
InChIKeyHYHNUKRVDUUMIF-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?
The IUPAC name of methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate (CID 18966801) is methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate.
What is the SMILES notation for methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?
The canonical SMILES for methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate is C=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?
The InChIKey is HYHNUKRVDUUMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F13O2/c1-4(5(25)26-2)3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1,3H2,2H3.
What are the key properties of methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?
methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate has a molecular weight of 418.15 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate is sourced from PubChem (CID 18966801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).