3,5-dihydroxy-2-methylpentanenitrile;ethane

C8H17NO2 — CID 142227151

IUPAC3,5-dihydroxy-2-methylpentanenitrile;ethane
SMILESCC.CC(C#N)C(O)CCO
InChIInChI=1S/C6H11NO2.C2H6/c1-5(4-7)6(9)2-3-8;1-2/h5-6,8-9H,2-3H2,1H3;1-2H3
InChIKeyUNXZWKFCQHTOPY-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.92
Rot. Bonds3

About 3,5-dihydroxy-2-methylpentanenitrile;ethane

3,5-dihydroxy-2-methylpentanenitrile;ethane (PubChem CID 142227151) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3,5-dihydroxy-2-methylpentanenitrile;ethane.

Molecular Properties

Compound Name3,5-dihydroxy-2-methylpentanenitrile;ethane
PubChem CID142227151
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3,5-dihydroxy-2-methylpentanenitrile;ethane
SMILESCC.CC(C#N)C(O)CCO
InChIInChI=1S/C6H11NO2.C2H6/c1-5(4-7)6(9)2-3-8;1-2/h5-6,8-9H,2-3H2,1H3;1-2H3
InChIKeyUNXZWKFCQHTOPY-UHFFFAOYSA-N
XLogP0.92
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-hydroxy-2-methylpentanenitrile
CID 141061922
(2S,3R)-3-hydroxy-2-methyldecanenitrile
CID 50900060
acetonitrile;3-methylbutan-1-ol
CID 161349190
acetonitrile;3-methylbutan-1-ol;hydrate
CID 87881666
3-hydroxy-2-(2-hydroxyethyl)pentanenitrile
CID 54373912
5,6-dimethoxyheptane-1,3,4-triol
CID 123325898
(3R)-heptane-1,3,4,6-tetrol
CID 89087097
butane-1,3-diol
CID 159666523
5-amino-4-methylpentane-1,3-diol
CID 141480720
5,6-dimethylheptane-1,3,4,6-tetrol
CID 91147013
acetonitrile;butan-1-ol;propan-2-ol
CID 161265407
3-methylhexane-1,4,5-triol
CID 90439662

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-methylpentanenitrile;ethane?
The IUPAC name of 3,5-dihydroxy-2-methylpentanenitrile;ethane (CID 142227151) is 3,5-dihydroxy-2-methylpentanenitrile;ethane.
What is the SMILES notation for 3,5-dihydroxy-2-methylpentanenitrile;ethane?
The canonical SMILES for 3,5-dihydroxy-2-methylpentanenitrile;ethane is CC.CC(C#N)C(O)CCO.
What is the InChIKey of 3,5-dihydroxy-2-methylpentanenitrile;ethane?
The InChIKey is UNXZWKFCQHTOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2H6/c1-5(4-7)6(9)2-3-8;1-2/h5-6,8-9H,2-3H2,1H3;1-2H3.
What are the key properties of 3,5-dihydroxy-2-methylpentanenitrile;ethane?
3,5-dihydroxy-2-methylpentanenitrile;ethane has a molecular weight of 159.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-methylpentanenitrile;ethane is sourced from PubChem (CID 142227151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).