(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile

C17H25NO2 — CID 131848311

IUPAC(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile
SMILESCCCC[C@@H](CC[C@@H](C#N)OCc1ccccc1)OC
InChIInChI=1S/C17H25NO2/c1-3-4-10-16(19-2)11-12-17(13-18)20-14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-12,14H2,1-2H3/t16-,17-/m0/s1
InChIKeyZOCOKQLAQWRJAU-IRXDYDNUSA-N
MW275.39 g/mol
LogP4.08
Rot. Bonds10

About (2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile

(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile (PubChem CID 131848311) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile.

Molecular Properties

Compound Name(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile
PubChem CID131848311
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile
SMILESCCCC[C@@H](CC[C@@H](C#N)OCc1ccccc1)OC
InChIInChI=1S/C17H25NO2/c1-3-4-10-16(19-2)11-12-17(13-18)20-14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-12,14H2,1-2H3/t16-,17-/m0/s1
InChIKeyZOCOKQLAQWRJAU-IRXDYDNUSA-N
XLogP4.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 15691336
(2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile
CID 134931264
oct-1-yn-4-yloxymethylbenzene
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(2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile
CID 101153615
2-methoxyoctylbenzene
CID 102054372
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
2-methoxyhexanenitrile
CID 13225791
2-phenoxynonanenitrile
CID 68573362
4-phenylmethoxynonadecan-1-ol
CID 15735676
3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile
CID 42627879
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106
hexan-3-yloxymethylbenzene
CID 20782034

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile?
The IUPAC name of (2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile (CID 131848311) is (2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile.
What is the SMILES notation for (2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile?
The canonical SMILES for (2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile is CCCC[C@@H](CC[C@@H](C#N)OCc1ccccc1)OC.
What is the InChIKey of (2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile?
The InChIKey is ZOCOKQLAQWRJAU-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-4-10-16(19-2)11-12-17(13-18)20-14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-12,14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile?
(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile has a molecular weight of 275.39 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile is sourced from PubChem (CID 131848311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).