(2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile

C16H23NO2 — CID 134931264

IUPAC(2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile
SMILESCO[C@H](CC[C@@H](C#N)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H23NO2/c1-13(2)16(18-3)10-9-15(11-17)19-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-10,12H2,1-3H3/t15-,16+/m0/s1
InChIKeyZEBLXXJEJVSBMZ-JKSUJKDBSA-N
MW261.37 g/mol
LogP3.55
Rot. Bonds8

About (2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile

(2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile (PubChem CID 134931264) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile.

Molecular Properties

Compound Name(2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile
PubChem CID134931264
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile
SMILESCO[C@H](CC[C@@H](C#N)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H23NO2/c1-13(2)16(18-3)10-9-15(11-17)19-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-10,12H2,1-3H3/t15-,16+/m0/s1
InChIKeyZEBLXXJEJVSBMZ-JKSUJKDBSA-N
XLogP3.55
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile
CID 15691336
(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile
CID 131848311
3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile
CID 42627879
1,3,4-trimethoxybutan-2-yloxymethylbenzene
CID 561767
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile
CID 15739741
(2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile
CID 101030359
[methoxy-[methoxy(phenylmethoxy)methoxy]methoxy]methylbenzene
CID 57002488
[(1R)-1-methoxyprop-2-enoxy]methylbenzene
CID 126647784
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586
(2R,3S)-2-hydroxy-4-phenyl-3-phenylmethoxybutanenitrile
CID 100997655
1-chloroethoxymethylbenzene
CID 12510706

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile?
The IUPAC name of (2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile (CID 134931264) is (2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile.
What is the SMILES notation for (2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile?
The canonical SMILES for (2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile is CO[C@H](CC[C@@H](C#N)OCc1ccccc1)C(C)C.
What is the InChIKey of (2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile?
The InChIKey is ZEBLXXJEJVSBMZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(2)16(18-3)10-9-15(11-17)19-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-10,12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile?
(2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile has a molecular weight of 261.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile is sourced from PubChem (CID 134931264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).