[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate

C24H31NO2 — CID 173304513

IUPAC[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2CCC(CCC=CC=CC#N)CC2)cc1
InChIInChI=1S/C24H31NO2/c1-2-3-9-20-11-15-22(16-12-20)24(26)27-23-17-13-21(14-18-23)10-7-5-4-6-8-19-25/h4-6,8,11-12,15-16,21,23H,2-3,7,9-10,13-14,17-18H2,1H3
InChIKeyAMUOOSHFDYSSOX-UHFFFAOYSA-N
MW365.52 g/mol
LogP6.16
Rot. Bonds9

About [4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate

[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate (PubChem CID 173304513) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is [4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate.

Molecular Properties

Compound Name[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
PubChem CID173304513
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2CCC(CCC=CC=CC#N)CC2)cc1
InChIInChI=1S/C24H31NO2/c1-2-3-9-20-11-15-22(16-12-20)24(26)27-23-17-13-21(14-18-23)10-7-5-4-6-8-19-25/h4-6,8,11-12,15-16,21,23H,2-3,7,9-10,13-14,17-18H2,1H3
InChIKeyAMUOOSHFDYSSOX-UHFFFAOYSA-N
XLogP6.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
CID 19613143
(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54044582
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
CID 54542637
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 57229631
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061

Frequently Asked Questions

What is the IUPAC name of [4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate?
The IUPAC name of [4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate (CID 173304513) is [4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate.
What is the SMILES notation for [4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate?
The canonical SMILES for [4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC2CCC(CCC=CC=CC#N)CC2)cc1.
What is the InChIKey of [4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate?
The InChIKey is AMUOOSHFDYSSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-2-3-9-20-11-15-22(16-12-20)24(26)27-23-17-13-21(14-18-23)10-7-5-4-6-8-19-25/h4-6,8,11-12,15-16,21,23H,2-3,7,9-10,13-14,17-18H2,1H3.
What are the key properties of [4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate?
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate has a molecular weight of 365.52 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate is sourced from PubChem (CID 173304513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).