4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile

C32H43N3O2 — CID 160895652

IUPAC4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile
SMILESCCC(C)(C)C(=O)OCCC#N.CCC(C)(C)c1ccc(C#N)cc1.CCC(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H15N.C11H13N.C9H15NO2/c1-4-12(2,3)11-7-5-10(9-13)6-8-11;1-3-9(2)11-6-4-10(8-12)5-7-11;1-4-9(2,3)8(11)12-7-5-6-10/h5-8H,4H2,1-3H3;4-7,9H,3H2,1-2H3;4-5,7H2,1-3H3
InChIKeySOVNOFWHOBKOQH-UHFFFAOYSA-N
MW501.72 g/mol
LogP8.20
Rot. Bonds8

About 4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile

4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile (PubChem CID 160895652) has the molecular formula C32H43N3O2 and a molecular weight of 501.72 g/mol. Its IUPAC name is 4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile
PubChem CID160895652
Molecular FormulaC32H43N3O2
Molecular Weight501.72 g/mol
Exact Mass501.34
IUPAC Name4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile
SMILESCCC(C)(C)C(=O)OCCC#N.CCC(C)(C)c1ccc(C#N)cc1.CCC(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H15N.C11H13N.C9H15NO2/c1-4-12(2,3)11-7-5-10(9-13)6-8-11;1-3-9(2)11-6-4-10(8-12)5-7-11;1-4-9(2,3)8(11)12-7-5-6-10/h5-8H,4H2,1-3H3;4-7,9H,3H2,1-2H3;4-5,7H2,1-3H3
InChIKeySOVNOFWHOBKOQH-UHFFFAOYSA-N
XLogP8.20
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate
CID 158723172
butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate
CID 172943468
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
CID 60673565
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile?
The IUPAC name of 4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile (CID 160895652) is 4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile.
What is the SMILES notation for 4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile?
The canonical SMILES for 4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile is CCC(C)(C)C(=O)OCCC#N.CCC(C)(C)c1ccc(C#N)cc1.CCC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile?
The InChIKey is SOVNOFWHOBKOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C11H13N.C9H15NO2/c1-4-12(2,3)11-7-5-10(9-13)6-8-11;1-3-9(2)11-6-4-10(8-12)5-7-11;1-4-9(2,3)8(11)12-7-5-6-10/h5-8H,4H2,1-3H3;4-7,9H,3H2,1-2H3;4-5,7H2,1-3H3.
What are the key properties of 4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile?
4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile has a molecular weight of 501.72 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile is sourced from PubChem (CID 160895652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).