(3S)-3-hydroxy-2-propylhexanenitrile

C9H17NO — CID 176920962

IUPAC(3S)-3-hydroxy-2-propylhexanenitrile
SMILESCCCC(C#N)[C@@H](O)CCC
InChIInChI=1S/C9H17NO/c1-3-5-8(7-10)9(11)6-4-2/h8-9,11H,3-6H2,1-2H3/t8?,9-/m0/s1
InChIKeyYBTQDZTZLQQYSL-GKAPJAKFSA-N
MW155.24 g/mol
LogP2.09
Rot. Bonds5

About (3S)-3-hydroxy-2-propylhexanenitrile

(3S)-3-hydroxy-2-propylhexanenitrile (PubChem CID 176920962) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-propylhexanenitrile.

Molecular Properties

Compound Name(3S)-3-hydroxy-2-propylhexanenitrile
PubChem CID176920962
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3S)-3-hydroxy-2-propylhexanenitrile
SMILESCCCC(C#N)[C@@H](O)CCC
InChIInChI=1S/C9H17NO/c1-3-5-8(7-10)9(11)6-4-2/h8-9,11H,3-6H2,1-2H3/t8?,9-/m0/s1
InChIKeyYBTQDZTZLQQYSL-GKAPJAKFSA-N
XLogP2.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3-hydroxyhexanenitrile
CID 79132579
2-(1-hydroxybutyl)-10-methylundecanenitrile
CID 175333216
2-ethyl-3-hydroxyheptanenitrile
CID 79131820
octane-4,5-diol;hydrate
CID 141056272
2-[cyclopropyl(hydroxy)methyl]pentanenitrile
CID 79412769
(2S,3R)-3-methyl-2-propylhexanenitrile
CID 89095709
3-hydroxy-2-(2-hydroxyethyl)pentanenitrile
CID 54373912
(2S)-2-hydroxypentanenitrile
CID 12548639
2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79413244
decane-4,5,6,7-tetrol
CID 73238857
5-hydroxy-4-propyloctanenitrile
CID 13164028
hexane-2,3-diol
CID 159913798

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2-propylhexanenitrile?
The IUPAC name of (3S)-3-hydroxy-2-propylhexanenitrile (CID 176920962) is (3S)-3-hydroxy-2-propylhexanenitrile.
What is the SMILES notation for (3S)-3-hydroxy-2-propylhexanenitrile?
The canonical SMILES for (3S)-3-hydroxy-2-propylhexanenitrile is CCCC(C#N)[C@@H](O)CCC.
What is the InChIKey of (3S)-3-hydroxy-2-propylhexanenitrile?
The InChIKey is YBTQDZTZLQQYSL-GKAPJAKFSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-5-8(7-10)9(11)6-4-2/h8-9,11H,3-6H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of (3S)-3-hydroxy-2-propylhexanenitrile?
(3S)-3-hydroxy-2-propylhexanenitrile has a molecular weight of 155.24 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2-propylhexanenitrile is sourced from PubChem (CID 176920962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).