7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile

C30H43NO — CID 54389603

IUPAC7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCc1ccc(C2CCC(OCC3CCC(CCC=CC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C30H43NO/c1-2-3-9-25-15-17-28(18-16-25)29-19-21-30(22-20-29)32-24-27-13-11-26(12-14-27)10-7-5-4-6-8-23-31/h4-6,8,15-18,26-27,29-30H,2-3,7,9-14,19-22,24H2,1H3
InChIKeyVFRNATIPPRSIKS-UHFFFAOYSA-N
MW433.68 g/mol
LogP8.29
Rot. Bonds11

About 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile

7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 54389603) has the molecular formula C30H43NO and a molecular weight of 433.68 g/mol. Its IUPAC name is 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID54389603
Molecular FormulaC30H43NO
Molecular Weight433.68 g/mol
Exact Mass433.33
IUPAC Name7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCc1ccc(C2CCC(OCC3CCC(CCC=CC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C30H43NO/c1-2-3-9-25-15-17-28(18-16-25)29-19-21-30(22-20-29)32-24-27-13-11-26(12-14-27)10-7-5-4-6-8-23-31/h4-6,8,15-18,26-27,29-30H,2-3,7,9-14,19-22,24H2,1H3
InChIKeyVFRNATIPPRSIKS-UHFFFAOYSA-N
XLogP8.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile with MolForge

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Related Compounds

(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 57229631
5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54190385
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
(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
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
CID 57290169
5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 67590485
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile (CID 54389603) is 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile is CCCCc1ccc(C2CCC(OCC3CCC(CCC=CC=CC#N)CC3)CC2)cc1.
What is the InChIKey of 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is VFRNATIPPRSIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO/c1-2-3-9-25-15-17-28(18-16-25)29-19-21-30(22-20-29)32-24-27-13-11-26(12-14-27)10-7-5-4-6-8-23-31/h4-6,8,15-18,26-27,29-30H,2-3,7,9-14,19-22,24H2,1H3.
What are the key properties of 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile?
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 433.68 g/mol, XLogP of 8.29, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 54389603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).