1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene

C24H23F5 — CID 127032242

IUPAC1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene
SMILESC=C[C@@](C)(/C=C/c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1)CCC=C(C)C
InChIInChI=1S/C24H23F5/c1-5-24(4,13-6-7-15(2)3)14-12-16-8-10-17(11-9-16)18-19(25)21(27)23(29)22(28)20(18)26/h5,7-12,14H,1,6,13H2,2-4H3/b14-12+/t24-/m1/s1
InChIKeyNMRPMJQCBUTIJJ-SWDTZWKESA-N
MW406.44 g/mol
LogP8.00
Rot. Bonds7

About 1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene

1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 127032242) has the molecular formula C24H23F5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID127032242
Molecular FormulaC24H23F5
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene
SMILESC=C[C@@](C)(/C=C/c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1)CCC=C(C)C
InChIInChI=1S/C24H23F5/c1-5-24(4,13-6-7-15(2)3)14-12-16-8-10-17(11-9-16)18-19(25)21(27)23(29)22(28)20(18)26/h5,7-12,14H,1,6,13H2,2-4H3/b14-12+/t24-/m1/s1
InChIKeyNMRPMJQCBUTIJJ-SWDTZWKESA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene (CID 127032242) is 1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene is C=C[C@@](C)(/C=C/c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1)CCC=C(C)C.
What is the InChIKey of 1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is NMRPMJQCBUTIJJ-SWDTZWKESA-N. The full InChI is InChI=1S/C24H23F5/c1-5-24(4,13-6-7-15(2)3)14-12-16-8-10-17(11-9-16)18-19(25)21(27)23(29)22(28)20(18)26/h5,7-12,14H,1,6,13H2,2-4H3/b14-12+/t24-/m1/s1.
What are the key properties of 1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene?
1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 406.44 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 127032242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).