4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one

C30H37NO2 — CID 70502253

IUPAC4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one
SMILESCCCCCc1ccc(C2CCC(=O)CC2)cc1.N#Cc1ccc(C2CCC(=O)CC2)cc1
InChIInChI=1S/C17H24O.C13H13NO/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h6-9,16H,2-5,10-13H2,1H3;1-4,12H,5-8H2
InChIKeyKQNCBQIEGBEFPS-UHFFFAOYSA-N
MW443.63 g/mol
LogP7.43
Rot. Bonds6

About 4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one

4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one (PubChem CID 70502253) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is 4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one
PubChem CID70502253
Molecular FormulaC30H37NO2
Molecular Weight443.63 g/mol
Exact Mass443.28
IUPAC Name4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one
SMILESCCCCCc1ccc(C2CCC(=O)CC2)cc1.N#Cc1ccc(C2CCC(=O)CC2)cc1
InChIInChI=1S/C17H24O.C13H13NO/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h6-9,16H,2-5,10-13H2,1H3;1-4,12H,5-8H2
InChIKeyKQNCBQIEGBEFPS-UHFFFAOYSA-N
XLogP7.43
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-heptylbenzonitrile
CID 575863
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile
CID 14527861
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
4-[2-(4-oxocyclohexyl)ethyl]benzonitrile
CID 19739318
1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18640270
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
2-[4-(4-oxocyclohexyl)phenyl]acetonitrile
CID 12945213
4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 19979856
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one?
The IUPAC name of 4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one (CID 70502253) is 4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one.
What is the SMILES notation for 4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one?
The canonical SMILES for 4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one is CCCCCc1ccc(C2CCC(=O)CC2)cc1.N#Cc1ccc(C2CCC(=O)CC2)cc1.
What is the InChIKey of 4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one?
The InChIKey is KQNCBQIEGBEFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O.C13H13NO/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h6-9,16H,2-5,10-13H2,1H3;1-4,12H,5-8H2.
What are the key properties of 4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one?
4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one has a molecular weight of 443.63 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one is sourced from PubChem (CID 70502253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).