5-(4-butan-2-ylphenyl)-5-oxopentanenitrile

C15H19NO — CID 112508119

IUPAC5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
SMILESCCC(C)c1ccc(C(=O)CCCC#N)cc1
InChIInChI=1S/C15H19NO/c1-3-12(2)13-7-9-14(10-8-13)15(17)6-4-5-11-16/h7-10,12H,3-6H2,1-2H3
InChIKeyDALDICZZGWRFQC-UHFFFAOYSA-N
MW229.32 g/mol
LogP4.08
Rot. Bonds6

About 5-(4-butan-2-ylphenyl)-5-oxopentanenitrile

5-(4-butan-2-ylphenyl)-5-oxopentanenitrile (PubChem CID 112508119) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-(4-butan-2-ylphenyl)-5-oxopentanenitrile.

Molecular Properties

Compound Name5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
PubChem CID112508119
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
SMILESCCC(C)c1ccc(C(=O)CCCC#N)cc1
InChIInChI=1S/C15H19NO/c1-3-12(2)13-7-9-14(10-8-13)15(17)6-4-5-11-16/h7-10,12H,3-6H2,1-2H3
InChIKeyDALDICZZGWRFQC-UHFFFAOYSA-N
XLogP4.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butan-2-ylphenyl)-4-(methylamino)butan-1-one
CID 116915878
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
3-amino-1-(4-butan-2-ylphenyl)butan-1-one
CID 116915577
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
8-(4-iodophenyl)-8-oxooctanenitrile
CID 24723848
7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile
CID 21396437
3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24600830
3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one
CID 3555461
N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide
CID 112511088
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
4-butan-2-ylbenzohydrazide
CID 83386529

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylphenyl)-5-oxopentanenitrile?
The IUPAC name of 5-(4-butan-2-ylphenyl)-5-oxopentanenitrile (CID 112508119) is 5-(4-butan-2-ylphenyl)-5-oxopentanenitrile.
What is the SMILES notation for 5-(4-butan-2-ylphenyl)-5-oxopentanenitrile?
The canonical SMILES for 5-(4-butan-2-ylphenyl)-5-oxopentanenitrile is CCC(C)c1ccc(C(=O)CCCC#N)cc1.
What is the InChIKey of 5-(4-butan-2-ylphenyl)-5-oxopentanenitrile?
The InChIKey is DALDICZZGWRFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-3-12(2)13-7-9-14(10-8-13)15(17)6-4-5-11-16/h7-10,12H,3-6H2,1-2H3.
What are the key properties of 5-(4-butan-2-ylphenyl)-5-oxopentanenitrile?
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile has a molecular weight of 229.32 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylphenyl)-5-oxopentanenitrile is sourced from PubChem (CID 112508119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).