2-(4-hydroxyphenyl)-3-oxodecanenitrile

C16H21NO2 — CID 139608624

IUPAC2-(4-hydroxyphenyl)-3-oxodecanenitrile
SMILESCCCCCCCC(=O)C(C#N)c1ccc(O)cc1
InChIInChI=1S/C16H21NO2/c1-2-3-4-5-6-7-16(19)15(12-17)13-8-10-14(18)11-9-13/h8-11,15,18H,2-7H2,1H3
InChIKeyOQEPMXUIOOXAIF-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.93
Rot. Bonds8

About 2-(4-hydroxyphenyl)-3-oxodecanenitrile

2-(4-hydroxyphenyl)-3-oxodecanenitrile (PubChem CID 139608624) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-oxodecanenitrile.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-oxodecanenitrile
PubChem CID139608624
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(4-hydroxyphenyl)-3-oxodecanenitrile
SMILESCCCCCCCC(=O)C(C#N)c1ccc(O)cc1
InChIInChI=1S/C16H21NO2/c1-2-3-4-5-6-7-16(19)15(12-17)13-8-10-14(18)11-9-13/h8-11,15,18H,2-7H2,1H3
InChIKeyOQEPMXUIOOXAIF-UHFFFAOYSA-N
XLogP3.93
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
3-oxo-2-pyridin-4-yloctanenitrile
CID 80525354
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
3-oxo-2-pyridin-3-ylundecanenitrile
CID 80523651
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854
2-(2,4-difluorophenyl)-3-oxononanenitrile
CID 114752877
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
2-(2-fluorophenyl)-3-oxooctanenitrile
CID 54977906
1,1-dipyridin-4-ylhexadecan-2-one
CID 69340505

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-oxodecanenitrile?
The IUPAC name of 2-(4-hydroxyphenyl)-3-oxodecanenitrile (CID 139608624) is 2-(4-hydroxyphenyl)-3-oxodecanenitrile.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-oxodecanenitrile?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-oxodecanenitrile is CCCCCCCC(=O)C(C#N)c1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-oxodecanenitrile?
The InChIKey is OQEPMXUIOOXAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-4-5-6-7-16(19)15(12-17)13-8-10-14(18)11-9-13/h8-11,15,18H,2-7H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)-3-oxodecanenitrile?
2-(4-hydroxyphenyl)-3-oxodecanenitrile has a molecular weight of 259.35 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-oxodecanenitrile is sourced from PubChem (CID 139608624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).