[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate

C29H41NO2 — CID 18394061

IUPAC[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(C2CCC(C(=O)OC3CCC(CC/C=C/C#N)CC3)CC2)cc1
InChIInChI=1S/C29H41NO2/c1-2-3-5-8-23-10-14-25(15-11-23)26-16-18-27(19-17-26)29(31)32-28-20-12-24(13-21-28)9-6-4-7-22-30/h4,7,10-11,14-15,24,26-28H,2-3,5-6,8-9,12-13,16-21H2,1H3/b7-4+
InChIKeyQNOYISDRXMMESB-QPJJXVBHSA-N
MW435.65 g/mol
LogP7.66
Rot. Bonds10

About [4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate

[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate (PubChem CID 18394061) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is [4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
PubChem CID18394061
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Name[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(C2CCC(C(=O)OC3CCC(CC/C=C/C#N)CC3)CC2)cc1
InChIInChI=1S/C29H41NO2/c1-2-3-5-8-23-10-14-25(15-11-23)26-16-18-27(19-17-26)29(31)32-28-20-12-24(13-21-28)9-6-4-7-22-30/h4,7,10-11,14-15,24,26-28H,2-3,5-6,8-9,12-13,16-21H2,1H3/b7-4+
InChIKeyQNOYISDRXMMESB-QPJJXVBHSA-N
XLogP7.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394129
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
CID 54064068
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 67590485
5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
CID 57290169
[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394018
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394200
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate (CID 18394061) is [4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate is CCCCCc1ccc(C2CCC(C(=O)OC3CCC(CC/C=C/C#N)CC3)CC2)cc1.
What is the InChIKey of [4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate?
The InChIKey is QNOYISDRXMMESB-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H41NO2/c1-2-3-5-8-23-10-14-25(15-11-23)26-16-18-27(19-17-26)29(31)32-28-20-12-24(13-21-28)9-6-4-7-22-30/h4,7,10-11,14-15,24,26-28H,2-3,5-6,8-9,12-13,16-21H2,1H3/b7-4+.
What are the key properties of [4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate?
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate has a molecular weight of 435.65 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18394061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).