2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile

C9H17NO — CID 79132496

IUPAC2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCCC(C#N)C(O)C(C)(C)C
InChIInChI=1S/C9H17NO/c1-5-7(6-10)8(11)9(2,3)4/h7-8,11H,5H2,1-4H3
InChIKeyDUHXRCOUOXGUOG-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.94
Rot. Bonds2

About 2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile

2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile (PubChem CID 79132496) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile
PubChem CID79132496
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCCC(C#N)C(O)C(C)(C)C
InChIInChI=1S/C9H17NO/c1-5-7(6-10)8(11)9(2,3)4/h7-8,11H,5H2,1-4H3
InChIKeyDUHXRCOUOXGUOG-UHFFFAOYSA-N
XLogP1.94
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-diethyl-3-hydroxyhexanenitrile
CID 79136880
2-ethyl-3-hydroxyhexanenitrile
CID 79132579
2-ethyl-3-hydroxy-4-methylhexanenitrile
CID 79137275
2-ethyl-3-hydroxyheptanenitrile
CID 79131820
(2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile
CID 98111483
4-amino-2,2-dimethylhexan-3-ol
CID 12801394
3-hydroxy-2-(2-hydroxyethyl)pentanenitrile
CID 54373912
(2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile
CID 11378502
2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
CID 79136546
2-[hydroxy-(4-methylphenyl)methyl]butanenitrile
CID 79136788
3-(dimethylamino)-2-ethylpentanenitrile
CID 116913659
(3S)-3-hydroxy-2-propylhexanenitrile
CID 176920962

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile?
The IUPAC name of 2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile (CID 79132496) is 2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile.
What is the SMILES notation for 2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile?
The canonical SMILES for 2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile is CCC(C#N)C(O)C(C)(C)C.
What is the InChIKey of 2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile?
The InChIKey is DUHXRCOUOXGUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-7(6-10)8(11)9(2,3)4/h7-8,11H,5H2,1-4H3.
What are the key properties of 2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile?
2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile has a molecular weight of 155.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile is sourced from PubChem (CID 79132496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).