ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile

C16H25NO — CID 90970946

IUPACethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile
SMILESCC.CC[C@H](CC#N)[C@@H](CC)Oc1ccccc1
InChIInChI=1S/C14H19NO.C2H6/c1-3-12(10-11-15)14(4-2)16-13-8-6-5-7-9-13;1-2/h5-9,12,14H,3-4,10H2,1-2H3;1-2H3/t12-,14-;/m1./s1
InChIKeyOXIMNBFTRIECIG-QMDUSEKHSA-N
MW247.38 g/mol
LogP4.81
Rot. Bonds6

About ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile

ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile (PubChem CID 90970946) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile.

Molecular Properties

Compound Nameethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile
PubChem CID90970946
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Nameethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile
SMILESCC.CC[C@H](CC#N)[C@@H](CC)Oc1ccccc1
InChIInChI=1S/C14H19NO.C2H6/c1-3-12(10-11-15)14(4-2)16-13-8-6-5-7-9-13;1-2/h5-9,12,14H,3-4,10H2,1-2H3;1-2H3/t12-,14-;/m1./s1
InChIKeyOXIMNBFTRIECIG-QMDUSEKHSA-N
XLogP4.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile?
The IUPAC name of ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile (CID 90970946) is ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile.
What is the SMILES notation for ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile?
The canonical SMILES for ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile is CC.CC[C@H](CC#N)[C@@H](CC)Oc1ccccc1.
What is the InChIKey of ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile?
The InChIKey is OXIMNBFTRIECIG-QMDUSEKHSA-N. The full InChI is InChI=1S/C14H19NO.C2H6/c1-3-12(10-11-15)14(4-2)16-13-8-6-5-7-9-13;1-2/h5-9,12,14H,3-4,10H2,1-2H3;1-2H3/t12-,14-;/m1./s1.
What are the key properties of ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile?
ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile has a molecular weight of 247.38 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R,4R)-3-ethyl-4-phenoxyhexanenitrile is sourced from PubChem (CID 90970946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).