2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile

C13H17NO2 — CID 53474082

IUPAC2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile
SMILES[2H]C([2H])([2H])C(O)(CCOCc1ccccc1)C([2H])([2H])C#N
InChIInChI=1S/C13H17NO2/c1-13(15,7-9-14)8-10-16-11-12-5-3-2-4-6-12/h2-6,15H,7-8,10-11H2,1H3/i1D3,7D2
InChIKeyKLBWOVMAOFLOGU-WRMAMSRYSA-N
MW224.31 g/mol
LogP2.26
Rot. Bonds7

About 2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile

2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile (PubChem CID 53474082) has the molecular formula C13H17NO2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile.

Molecular Properties

Compound Name2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile
PubChem CID53474082
Molecular FormulaC13H17NO2
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile
SMILES[2H]C([2H])([2H])C(O)(CCOCc1ccccc1)C([2H])([2H])C#N
InChIInChI=1S/C13H17NO2/c1-13(15,7-9-14)8-10-16-11-12-5-3-2-4-6-12/h2-6,15H,7-8,10-11H2,1H3/i1D3,7D2
InChIKeyKLBWOVMAOFLOGU-WRMAMSRYSA-N
XLogP2.26
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.26
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-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile
CID 130537416
7-methyl-9-phenylmethoxynon-4-yne-1,7-diol
CID 14544163
(1S)-1-deuterio-2-phenylmethoxyethanol
CID 136712283
(3R)-1-(methoxymethoxy)-3-methyl-6-(phenylmethoxymethoxy)hexan-3-ol
CID 100990652
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
(E,6R)-2,6-dimethyl-8-phenylmethoxyoct-2-ene-1,6-diol
CID 11219680
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
[2-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl]oxyethoxy-diphenylmethyl]benzene
CID 143148556
(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene
CID 162621053
3-methyl-18-phenylmethoxyoctadec-1-en-3-ol
CID 15606204
(3-methyl-3-phenoxybutoxy)methylbenzene
CID 59317010
cyanomethyl(2-phenylmethoxyethyl)azanium
CID 140671174

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile?
The IUPAC name of 2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile (CID 53474082) is 2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile.
What is the SMILES notation for 2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile?
The canonical SMILES for 2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile is [2H]C([2H])([2H])C(O)(CCOCc1ccccc1)C([2H])([2H])C#N.
What is the InChIKey of 2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile?
The InChIKey is KLBWOVMAOFLOGU-WRMAMSRYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(15,7-9-14)8-10-16-11-12-5-3-2-4-6-12/h2-6,15H,7-8,10-11H2,1H3/i1D3,7D2.
What are the key properties of 2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile?
2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile has a molecular weight of 224.31 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-3-hydroxy-5-phenylmethoxy-3-(trideuteriomethyl)pentanenitrile is sourced from PubChem (CID 53474082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).