phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate

C18H15F9O4 — CID 162418785

IUPACphenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate
SMILESO=COCCCC/C(=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc1ccccc1
InChIInChI=1S/C18H15F9O4/c19-15(20,16(21,22)17(23,24)18(25,26)27)10-12(6-4-5-9-30-11-28)14(29)31-13-7-2-1-3-8-13/h1-3,7-8,10-11H,4-6,9H2/b12-10+
InChIKeyICSMRYQDOUBKOF-ZRDIBKRKSA-N
MW466.30 g/mol
LogP5.33
Rot. Bonds11

About phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate

phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate (PubChem CID 162418785) has the molecular formula C18H15F9O4 and a molecular weight of 466.30 g/mol. Its IUPAC name is phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate.

Molecular Properties

Compound Namephenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate
PubChem CID162418785
Molecular FormulaC18H15F9O4
Molecular Weight466.30 g/mol
Exact Mass466.08
IUPAC Namephenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate
SMILESO=COCCCC/C(=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc1ccccc1
InChIInChI=1S/C18H15F9O4/c19-15(20,16(21,22)17(23,24)18(25,26)27)10-12(6-4-5-9-30-11-28)14(29)31-13-7-2-1-3-8-13/h1-3,7-8,10-11H,4-6,9H2/b12-10+
InChIKeyICSMRYQDOUBKOF-ZRDIBKRKSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate?
The IUPAC name of phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate (CID 162418785) is phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate.
What is the SMILES notation for phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate?
The canonical SMILES for phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate is O=COCCCC/C(=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate?
The InChIKey is ICSMRYQDOUBKOF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H15F9O4/c19-15(20,16(21,22)17(23,24)18(25,26)27)10-12(6-4-5-9-30-11-28)14(29)31-13-7-2-1-3-8-13/h1-3,7-8,10-11H,4-6,9H2/b12-10+.
What are the key properties of phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate?
phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate has a molecular weight of 466.30 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-formyloxybutyl)hept-2-enoate is sourced from PubChem (CID 162418785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).