(3S,5R)-3,5-diethoxyhexanenitrile

C10H19NO2 — CID 101255665

IUPAC(3S,5R)-3,5-diethoxyhexanenitrile
SMILESCCO[C@@H](CC#N)C[C@@H](C)OCC
InChIInChI=1S/C10H19NO2/c1-4-12-9(3)8-10(6-7-11)13-5-2/h9-10H,4-6,8H2,1-3H3/t9-,10+/m1/s1
InChIKeyUTODFTLSNYWXLU-ZJUUUORDSA-N
MW185.27 g/mol
LogP2.12
Rot. Bonds7

About (3S,5R)-3,5-diethoxyhexanenitrile

(3S,5R)-3,5-diethoxyhexanenitrile (PubChem CID 101255665) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (3S,5R)-3,5-diethoxyhexanenitrile.

Molecular Properties

Compound Name(3S,5R)-3,5-diethoxyhexanenitrile
PubChem CID101255665
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(3S,5R)-3,5-diethoxyhexanenitrile
SMILESCCO[C@@H](CC#N)C[C@@H](C)OCC
InChIInChI=1S/C10H19NO2/c1-4-12-9(3)8-10(6-7-11)13-5-2/h9-10H,4-6,8H2,1-3H3/t9-,10+/m1/s1
InChIKeyUTODFTLSNYWXLU-ZJUUUORDSA-N
XLogP2.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-diethoxyhexanenitrile?
The IUPAC name of (3S,5R)-3,5-diethoxyhexanenitrile (CID 101255665) is (3S,5R)-3,5-diethoxyhexanenitrile.
What is the SMILES notation for (3S,5R)-3,5-diethoxyhexanenitrile?
The canonical SMILES for (3S,5R)-3,5-diethoxyhexanenitrile is CCO[C@@H](CC#N)C[C@@H](C)OCC.
What is the InChIKey of (3S,5R)-3,5-diethoxyhexanenitrile?
The InChIKey is UTODFTLSNYWXLU-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-12-9(3)8-10(6-7-11)13-5-2/h9-10H,4-6,8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (3S,5R)-3,5-diethoxyhexanenitrile?
(3S,5R)-3,5-diethoxyhexanenitrile has a molecular weight of 185.27 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-diethoxyhexanenitrile is sourced from PubChem (CID 101255665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).