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

C30H43NO — CID 57229631

IUPAC7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCc1ccc(C2CCC(C(O)C3CCC(CCC=CC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C30H43NO/c1-2-3-9-24-11-15-26(16-12-24)27-19-21-29(22-20-27)30(32)28-17-13-25(14-18-28)10-7-5-4-6-8-23-31/h4-6,8,11-12,15-16,25,27-30,32H,2-3,7,9-10,13-14,17-22H2,1H3
InChIKeyHEZHXCKHIMRFPA-UHFFFAOYSA-N
MW433.68 g/mol
LogP7.89
Rot. Bonds10

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

7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 57229631) has the molecular formula C30H43NO and a molecular weight of 433.68 g/mol. Its IUPAC name is 7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID57229631
Molecular FormulaC30H43NO
Molecular Weight433.68 g/mol
Exact Mass433.33
IUPAC Name7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCc1ccc(C2CCC(C(O)C3CCC(CCC=CC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C30H43NO/c1-2-3-9-24-11-15-26(16-12-24)27-19-21-29(22-20-27)30(32)28-17-13-25(14-18-28)10-7-5-4-6-8-23-31/h4-6,8,11-12,15-16,25,27-30,32H,2-3,7,9-10,13-14,17-22H2,1H3
InChIKeyHEZHXCKHIMRFPA-UHFFFAOYSA-N
XLogP7.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 57.89
H-Bond Donors ≤ 51
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]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile with MolForge

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Related Compounds

5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
CID 57290169
(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
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 67590485
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
CID 57211449
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile (CID 57229631) is 7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile is CCCCc1ccc(C2CCC(C(O)C3CCC(CCC=CC=CC#N)CC3)CC2)cc1.
What is the InChIKey of 7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is HEZHXCKHIMRFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO/c1-2-3-9-24-11-15-26(16-12-24)27-19-21-29(22-20-27)30(32)28-17-13-25(14-18-28)10-7-5-4-6-8-23-31/h4-6,8,11-12,15-16,25,27-30,32H,2-3,7,9-10,13-14,17-22H2,1H3.
What are the key properties of 7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile?
7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 433.68 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 57229631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).