2-acetyl-4,4-dimethylpentanenitrile

C9H15NO — CID 167594971

IUPAC2-acetyl-4,4-dimethylpentanenitrile
SMILESCC(=O)C(C#N)CC(C)(C)C
InChIInChI=1S/C9H15NO/c1-7(11)8(6-10)5-9(2,3)4/h8H,5H2,1-4H3
InChIKeyUEGSDSCKOXKBFC-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.15
Rot. Bonds2

About 2-acetyl-4,4-dimethylpentanenitrile

2-acetyl-4,4-dimethylpentanenitrile (PubChem CID 167594971) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-acetyl-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name2-acetyl-4,4-dimethylpentanenitrile
PubChem CID167594971
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-acetyl-4,4-dimethylpentanenitrile
SMILESCC(=O)C(C#N)CC(C)(C)C
InChIInChI=1S/C9H15NO/c1-7(11)8(6-10)5-9(2,3)4/h8H,5H2,1-4H3
InChIKeyUEGSDSCKOXKBFC-UHFFFAOYSA-N
XLogP2.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4,4-dimethylpentanoic acid
CID 14883541
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 3-cyano-4-oxopentanoate
CID 166446729
3-tert-butyl-5,5-dimethylhexan-2-one
CID 89376831
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
2-[(2R)-2-ethyl-2-methyl-3-oxobutyl]propanedinitrile
CID 7568193
tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
CID 129050700
(3R)-3-acetyl-5,5-dimethylhexanamide
CID 142089595
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile
CID 153290969

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4,4-dimethylpentanenitrile?
The IUPAC name of 2-acetyl-4,4-dimethylpentanenitrile (CID 167594971) is 2-acetyl-4,4-dimethylpentanenitrile.
What is the SMILES notation for 2-acetyl-4,4-dimethylpentanenitrile?
The canonical SMILES for 2-acetyl-4,4-dimethylpentanenitrile is CC(=O)C(C#N)CC(C)(C)C.
What is the InChIKey of 2-acetyl-4,4-dimethylpentanenitrile?
The InChIKey is UEGSDSCKOXKBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(11)8(6-10)5-9(2,3)4/h8H,5H2,1-4H3.
What are the key properties of 2-acetyl-4,4-dimethylpentanenitrile?
2-acetyl-4,4-dimethylpentanenitrile has a molecular weight of 153.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,4-dimethylpentanenitrile is sourced from PubChem (CID 167594971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).