[4-(4-cyanophenyl)cyclohexyl] octyl carbonate

C22H31NO3 — CID 22755289

IUPAC[4-(4-cyanophenyl)cyclohexyl] octyl carbonate
SMILESCCCCCCCCOC(=O)OC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H31NO3/c1-2-3-4-5-6-7-16-25-22(24)26-21-14-12-20(13-15-21)19-10-8-18(17-23)9-11-19/h8-11,20-21H,2-7,12-16H2,1H3
InChIKeyAEGNECJSSSRINT-UHFFFAOYSA-N
MW357.49 g/mol
LogP6.10
Rot. Bonds9

About [4-(4-cyanophenyl)cyclohexyl] octyl carbonate

[4-(4-cyanophenyl)cyclohexyl] octyl carbonate (PubChem CID 22755289) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is [4-(4-cyanophenyl)cyclohexyl] octyl carbonate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)cyclohexyl] octyl carbonate
PubChem CID22755289
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name[4-(4-cyanophenyl)cyclohexyl] octyl carbonate
SMILESCCCCCCCCOC(=O)OC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H31NO3/c1-2-3-4-5-6-7-16-25-22(24)26-21-14-12-20(13-15-21)19-10-8-18(17-23)9-11-19/h8-11,20-21H,2-7,12-16H2,1H3
InChIKeyAEGNECJSSSRINT-UHFFFAOYSA-N
XLogP6.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)cyclohexyl] pentanoate
CID 22755319
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile
CID 139865141
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
CID 54231176
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
pentyl 4-cyanobenzoate
CID 531615
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)cyclohexyl] octyl carbonate?
The IUPAC name of [4-(4-cyanophenyl)cyclohexyl] octyl carbonate (CID 22755289) is [4-(4-cyanophenyl)cyclohexyl] octyl carbonate.
What is the SMILES notation for [4-(4-cyanophenyl)cyclohexyl] octyl carbonate?
The canonical SMILES for [4-(4-cyanophenyl)cyclohexyl] octyl carbonate is CCCCCCCCOC(=O)OC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of [4-(4-cyanophenyl)cyclohexyl] octyl carbonate?
The InChIKey is AEGNECJSSSRINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-2-3-4-5-6-7-16-25-22(24)26-21-14-12-20(13-15-21)19-10-8-18(17-23)9-11-19/h8-11,20-21H,2-7,12-16H2,1H3.
What are the key properties of [4-(4-cyanophenyl)cyclohexyl] octyl carbonate?
[4-(4-cyanophenyl)cyclohexyl] octyl carbonate has a molecular weight of 357.49 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)cyclohexyl] octyl carbonate is sourced from PubChem (CID 22755289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).