5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol

C20H27NO — CID 11551123

IUPAC5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol
SMILESCCCCCCC(C)(C)c1ccc(-c2cccnc2)c(O)c1
InChIInChI=1S/C20H27NO/c1-4-5-6-7-12-20(2,3)17-10-11-18(19(22)14-17)16-9-8-13-21-15-16/h8-11,13-15,22H,4-7,12H2,1-3H3
InChIKeyOYBDWAVFBKZYIO-UHFFFAOYSA-N
MW297.44 g/mol
LogP5.70
Rot. Bonds7

About 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol

5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol (PubChem CID 11551123) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol.

Molecular Properties

Compound Name5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol
PubChem CID11551123
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol
SMILESCCCCCCC(C)(C)c1ccc(-c2cccnc2)c(O)c1
InChIInChI=1S/C20H27NO/c1-4-5-6-7-12-20(2,3)17-10-11-18(19(22)14-17)16-9-8-13-21-15-16/h8-11,13-15,22H,4-7,12H2,1-3H3
InChIKeyOYBDWAVFBKZYIO-UHFFFAOYSA-N
XLogP5.70
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol?
The IUPAC name of 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol (CID 11551123) is 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol.
What is the SMILES notation for 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol?
The canonical SMILES for 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol is CCCCCCC(C)(C)c1ccc(-c2cccnc2)c(O)c1.
What is the InChIKey of 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol?
The InChIKey is OYBDWAVFBKZYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-4-5-6-7-12-20(2,3)17-10-11-18(19(22)14-17)16-9-8-13-21-15-16/h8-11,13-15,22H,4-7,12H2,1-3H3.
What are the key properties of 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol?
5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol has a molecular weight of 297.44 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyloctan-2-yl)-2-pyridin-3-ylphenol is sourced from PubChem (CID 11551123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).