[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

C22H22F13NO3 — CID 164678656

IUPAC[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
SMILESC/C(=N\OCCCc1ccccc1)C(C)(C)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H22F13NO3/c1-13(36-39-11-7-10-14-8-5-4-6-9-14)16(2,3)12-38-15(37)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h4-6,8-9H,7,10-12H2,1-3H3/b36-13+
InChIKeyVZYSBJFGUXDWMK-FIFHTESVSA-N
MW595.40 g/mol
LogP7.32
Rot. Bonds13

About [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate (PubChem CID 164678656) has the molecular formula C22H22F13NO3 and a molecular weight of 595.40 g/mol. Its IUPAC name is [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate.

Molecular Properties

Compound Name[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
PubChem CID164678656
Molecular FormulaC22H22F13NO3
Molecular Weight595.40 g/mol
Exact Mass595.14
IUPAC Name[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
SMILESC/C(=N\OCCCc1ccccc1)C(C)(C)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H22F13NO3/c1-13(36-39-11-7-10-14-8-5-4-6-9-14)16(2,3)12-38-15(37)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h4-6,8-9H,7,10-12H2,1-3H3/b36-13+
InChIKeyVZYSBJFGUXDWMK-FIFHTESVSA-N
XLogP7.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.40
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The IUPAC name of [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate (CID 164678656) is [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate.
What is the SMILES notation for [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The canonical SMILES for [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate is C/C(=N\OCCCc1ccccc1)C(C)(C)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The InChIKey is VZYSBJFGUXDWMK-FIFHTESVSA-N. The full InChI is InChI=1S/C22H22F13NO3/c1-13(36-39-11-7-10-14-8-5-4-6-9-14)16(2,3)12-38-15(37)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h4-6,8-9H,7,10-12H2,1-3H3/b36-13+.
What are the key properties of [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate has a molecular weight of 595.40 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate is sourced from PubChem (CID 164678656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).