4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol

C24H27FO — CID 127029831

IUPAC4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol
SMILESCC(C)=CCC[C@](C)(/C=C/c1ccc(O)cc1)/C=C/c1cccc(F)c1
InChIInChI=1S/C24H27FO/c1-19(2)6-5-15-24(3,16-13-20-9-11-23(26)12-10-20)17-14-21-7-4-8-22(25)18-21/h4,6-14,16-18,26H,5,15H2,1-3H3/b16-13+,17-14+/t24-/m1/s1
InChIKeyQCUCSIUWFGJBDH-UMCURPRCSA-N
MW350.48 g/mol
LogP7.01
Rot. Bonds7

About 4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol

4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol (PubChem CID 127029831) has the molecular formula C24H27FO and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol.

Molecular Properties

Compound Name4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol
PubChem CID127029831
Molecular FormulaC24H27FO
Molecular Weight350.48 g/mol
Exact Mass350.20
IUPAC Name4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol
SMILESCC(C)=CCC[C@](C)(/C=C/c1ccc(O)cc1)/C=C/c1cccc(F)c1
InChIInChI=1S/C24H27FO/c1-19(2)6-5-15-24(3,16-13-20-9-11-23(26)12-10-20)17-14-21-7-4-8-22(25)18-21/h4,6-14,16-18,26H,5,15H2,1-3H3/b16-13+,17-14+/t24-/m1/s1
InChIKeyQCUCSIUWFGJBDH-UMCURPRCSA-N
XLogP7.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol?
The IUPAC name of 4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol (CID 127029831) is 4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol.
What is the SMILES notation for 4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol?
The canonical SMILES for 4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol is CC(C)=CCC[C@](C)(/C=C/c1ccc(O)cc1)/C=C/c1cccc(F)c1.
What is the InChIKey of 4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol?
The InChIKey is QCUCSIUWFGJBDH-UMCURPRCSA-N. The full InChI is InChI=1S/C24H27FO/c1-19(2)6-5-15-24(3,16-13-20-9-11-23(26)12-10-20)17-14-21-7-4-8-22(25)18-21/h4,6-14,16-18,26H,5,15H2,1-3H3/b16-13+,17-14+/t24-/m1/s1.
What are the key properties of 4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol?
4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol has a molecular weight of 350.48 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol is sourced from PubChem (CID 127029831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).