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

C24H27FO — CID 46838284

IUPAC4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol
SMILESCC(C)=CCC[C@](C)(/C=C/c1ccc(O)cc1)/C=C/c1ccc(F)cc1
InChIInChI=1S/C24H27FO/c1-19(2)5-4-16-24(3,17-14-20-6-10-22(25)11-7-20)18-15-21-8-12-23(26)13-9-21/h5-15,17-18,26H,4,16H2,1-3H3/b17-14+,18-15+/t24-/m0/s1
InChIKeyDKNMUVRHGPYVSU-SUBODWTQSA-N
MW350.48 g/mol
LogP7.01
Rot. Bonds7

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

4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol (PubChem CID 46838284) has the molecular formula C24H27FO and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol.

Molecular Properties

Compound Name4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol
PubChem CID46838284
Molecular FormulaC24H27FO
Molecular Weight350.48 g/mol
Exact Mass350.20
IUPAC Name4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol
SMILESCC(C)=CCC[C@](C)(/C=C/c1ccc(O)cc1)/C=C/c1ccc(F)cc1
InChIInChI=1S/C24H27FO/c1-19(2)5-4-16-24(3,17-14-20-6-10-22(25)11-7-20)18-15-21-8-12-23(26)13-9-21/h5-15,17-18,26H,4,16H2,1-3H3/b17-14+,18-15+/t24-/m0/s1
InChIKeyDKNMUVRHGPYVSU-SUBODWTQSA-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-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol?
The IUPAC name of 4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol (CID 46838284) is 4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol.
What is the SMILES notation for 4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol?
The canonical SMILES for 4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol is CC(C)=CCC[C@](C)(/C=C/c1ccc(O)cc1)/C=C/c1ccc(F)cc1.
What is the InChIKey of 4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol?
The InChIKey is DKNMUVRHGPYVSU-SUBODWTQSA-N. The full InChI is InChI=1S/C24H27FO/c1-19(2)5-4-16-24(3,17-14-20-6-10-22(25)11-7-20)18-15-21-8-12-23(26)13-9-21/h5-15,17-18,26H,4,16H2,1-3H3/b17-14+,18-15+/t24-/m0/s1.
What are the key properties of 4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol?
4-[(1E,3R)-3-[(E)-2-(4-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-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol is sourced from PubChem (CID 46838284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).