3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile

C17H20FNO — CID 146163905

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile
SMILESCC(C)=CCC/C(C)=C/Cc1cc(C#N)cc(F)c1O
InChIInChI=1S/C17H20FNO/c1-12(2)5-4-6-13(3)7-8-15-9-14(11-19)10-16(18)17(15)20/h5,7,9-10,20H,4,6,8H2,1-3H3/b13-7+
InChIKeyWUHBBYRUZMSRHK-NTUHNPAUSA-N
MW273.35 g/mol
LogP4.64
Rot. Bonds5

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile (PubChem CID 146163905) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile
PubChem CID146163905
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile
SMILESCC(C)=CCC/C(C)=C/Cc1cc(C#N)cc(F)c1O
InChIInChI=1S/C17H20FNO/c1-12(2)5-4-6-13(3)7-8-15-9-14(11-19)10-16(18)17(15)20/h5,7,9-10,20H,4,6,8H2,1-3H3/b13-7+
InChIKeyWUHBBYRUZMSRHK-NTUHNPAUSA-N
XLogP4.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile
CID 131537406
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
2-[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-diol
CID 56928124
4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile
CID 10270710
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 101244828
2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-methoxynaphthalen-1-ol
CID 162975214
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate
CID 56589442
5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 11825998
2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile (CID 146163905) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile is CC(C)=CCC/C(C)=C/Cc1cc(C#N)cc(F)c1O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile?
The InChIKey is WUHBBYRUZMSRHK-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H20FNO/c1-12(2)5-4-6-13(3)7-8-15-9-14(11-19)10-16(18)17(15)20/h5,7,9-10,20H,4,6,8H2,1-3H3/b13-7+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile has a molecular weight of 273.35 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile is sourced from PubChem (CID 146163905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).