1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile

C24H33NO — CID 18640270

IUPAC1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCc1ccc(C2CCC(C#N)([C@@H]3CCCC(=O)C3)CC2)cc1
InChIInChI=1S/C24H33NO/c1-2-3-4-6-19-9-11-20(12-10-19)21-13-15-24(18-25,16-14-21)22-7-5-8-23(26)17-22/h9-12,21-22H,2-8,13-17H2,1H3/t21?,22-,24?/m1/s1
InChIKeyLKLMUAQELGTMJX-XERBYJISSA-N
MW351.53 g/mol
LogP6.35
Rot. Bonds6

About 1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile

1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile (PubChem CID 18640270) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile
PubChem CID18640270
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCc1ccc(C2CCC(C#N)([C@@H]3CCCC(=O)C3)CC2)cc1
InChIInChI=1S/C24H33NO/c1-2-3-4-6-19-9-11-20(12-10-19)21-13-15-24(18-25,16-14-21)22-7-5-8-23(26)17-22/h9-12,21-22H,2-8,13-17H2,1H3/t21?,22-,24?/m1/s1
InChIKeyLKLMUAQELGTMJX-XERBYJISSA-N
XLogP6.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.35
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

4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile
CID 23041210
1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 23041610
4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile
CID 18640254
3-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 11723546
1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 70371555
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one
CID 70502253
4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile
CID 70371383
3-(4-propylphenyl)cyclohexan-1-one
CID 64521897
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile (CID 18640270) is 1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile is CCCCCc1ccc(C2CCC(C#N)([C@@H]3CCCC(=O)C3)CC2)cc1.
What is the InChIKey of 1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile?
The InChIKey is LKLMUAQELGTMJX-XERBYJISSA-N. The full InChI is InChI=1S/C24H33NO/c1-2-3-4-6-19-9-11-20(12-10-19)21-13-15-24(18-25,16-14-21)22-7-5-8-23(26)17-22/h9-12,21-22H,2-8,13-17H2,1H3/t21?,22-,24?/m1/s1.
What are the key properties of 1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile?
1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile has a molecular weight of 351.53 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18640270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).