[4-(4-cyanophenyl)cyclohexyl] pentanoate

C18H23NO2 — CID 22755319

IUPAC[4-(4-cyanophenyl)cyclohexyl] pentanoate
SMILESCCCCC(=O)OC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23NO2/c1-2-3-4-18(20)21-17-11-9-16(10-12-17)15-7-5-14(13-19)6-8-15/h5-8,16-17H,2-4,9-12H2,1H3
InChIKeyCXSCMKBAMXYRJB-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.32
Rot. Bonds5

About [4-(4-cyanophenyl)cyclohexyl] pentanoate

[4-(4-cyanophenyl)cyclohexyl] pentanoate (PubChem CID 22755319) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [4-(4-cyanophenyl)cyclohexyl] pentanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)cyclohexyl] pentanoate
PubChem CID22755319
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name[4-(4-cyanophenyl)cyclohexyl] pentanoate
SMILESCCCCC(=O)OC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23NO2/c1-2-3-4-18(20)21-17-11-9-16(10-12-17)15-7-5-14(13-19)6-8-15/h5-8,16-17H,2-4,9-12H2,1H3
InChIKeyCXSCMKBAMXYRJB-UHFFFAOYSA-N
XLogP4.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)cyclohexyl] pentanoate?
The IUPAC name of [4-(4-cyanophenyl)cyclohexyl] pentanoate (CID 22755319) is [4-(4-cyanophenyl)cyclohexyl] pentanoate.
What is the SMILES notation for [4-(4-cyanophenyl)cyclohexyl] pentanoate?
The canonical SMILES for [4-(4-cyanophenyl)cyclohexyl] pentanoate is CCCCC(=O)OC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of [4-(4-cyanophenyl)cyclohexyl] pentanoate?
The InChIKey is CXSCMKBAMXYRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-3-4-18(20)21-17-11-9-16(10-12-17)15-7-5-14(13-19)6-8-15/h5-8,16-17H,2-4,9-12H2,1H3.
What are the key properties of [4-(4-cyanophenyl)cyclohexyl] pentanoate?
[4-(4-cyanophenyl)cyclohexyl] pentanoate has a molecular weight of 285.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)cyclohexyl] pentanoate is sourced from PubChem (CID 22755319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).