methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate

C27H24F10N2O4 — CID 91752405

IUPACmethyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate
SMILESCOC(=O)CCCCCCCC(/C=C\C=N/OCc1c(F)c(F)c(F)c(F)c1F)=N\OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C27H24F10N2O4/c1-41-17(40)10-6-4-2-3-5-8-14(39-43-13-16-20(30)24(34)27(37)25(35)21(16)31)9-7-11-38-42-12-15-18(28)22(32)26(36)23(33)19(15)29/h7,9,11H,2-6,8,10,12-13H2,1H3/b9-7-,38-11-,39-14+
InChIKeyZGSYEMOJGIYNMK-QUAZDCGGSA-N
MW630.48 g/mol
LogP7.61
Rot. Bonds16

About methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate

methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate (PubChem CID 91752405) has the molecular formula C27H24F10N2O4 and a molecular weight of 630.48 g/mol. Its IUPAC name is methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate.

Molecular Properties

Compound Namemethyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate
PubChem CID91752405
Molecular FormulaC27H24F10N2O4
Molecular Weight630.48 g/mol
Exact Mass630.16
IUPAC Namemethyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate
SMILESCOC(=O)CCCCCCCC(/C=C\C=N/OCc1c(F)c(F)c(F)c(F)c1F)=N\OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C27H24F10N2O4/c1-41-17(40)10-6-4-2-3-5-8-14(39-43-13-16-20(30)24(34)27(37)25(35)21(16)31)9-7-11-38-42-12-15-18(28)22(32)26(36)23(33)19(15)29/h7,9,11H,2-6,8,10,12-13H2,1H3/b9-7-,38-11-,39-14+
InChIKeyZGSYEMOJGIYNMK-QUAZDCGGSA-N
XLogP7.61
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.48
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate with MolForge

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Related Compounds

bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate
CID 91727560
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl (E)-triacont-15-enedioate
CID 10767955
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
methyl 7-oxooctanoate
CID 539108
methyl 13-methyltetradec-12-enoate
CID 24973726
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl (Z)-10-chloro-10-fluorodec-9-enoate
CID 162624096
methyl 13-oxotridecanoate
CID 10331995

Frequently Asked Questions

What is the IUPAC name of methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate?
The IUPAC name of methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate (CID 91752405) is methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate.
What is the SMILES notation for methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate?
The canonical SMILES for methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate is COC(=O)CCCCCCCC(/C=C\C=N/OCc1c(F)c(F)c(F)c(F)c1F)=N\OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate?
The InChIKey is ZGSYEMOJGIYNMK-QUAZDCGGSA-N. The full InChI is InChI=1S/C27H24F10N2O4/c1-41-17(40)10-6-4-2-3-5-8-14(39-43-13-16-20(30)24(34)27(37)25(35)21(16)31)9-7-11-38-42-12-15-18(28)22(32)26(36)23(33)19(15)29/h7,9,11H,2-6,8,10,12-13H2,1H3/b9-7-,38-11-,39-14+.
What are the key properties of methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate?
methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate has a molecular weight of 630.48 g/mol, XLogP of 7.61, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,9E,12Z)-9,12-bis[(2,3,4,5,6-pentafluorophenyl)methoxyimino]dodec-10-enoate is sourced from PubChem (CID 91752405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).