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

C33H49N — CID 19613155

IUPAC(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCc1ccc(CCCCC2CCC(C3CCC(CC/C=C/C=C/C#N)CC3)CC2)cc1
InChIInChI=1S/C33H49N/c1-2-3-11-28-15-17-29(18-16-28)13-8-9-14-31-21-25-33(26-22-31)32-23-19-30(20-24-32)12-7-5-4-6-10-27-34/h4-6,10,15-18,30-33H,2-3,7-9,11-14,19-26H2,1H3/b5-4+,10-6+
InChIKeyAPMNKAXWQJVXEV-UMCKCUICSA-N
MW459.76 g/mol
LogP9.77
Rot. Bonds13

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

(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 19613155) has the molecular formula C33H49N and a molecular weight of 459.76 g/mol. Its IUPAC name is (2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID19613155
Molecular FormulaC33H49N
Molecular Weight459.76 g/mol
Exact Mass459.39
IUPAC Name(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCc1ccc(CCCCC2CCC(C3CCC(CC/C=C/C=C/C#N)CC3)CC2)cc1
InChIInChI=1S/C33H49N/c1-2-3-11-28-15-17-29(18-16-28)13-8-9-14-31-21-25-33(26-22-31)32-23-19-30(20-24-32)12-7-5-4-6-10-27-34/h4-6,10,15-18,30-33H,2-3,7-9,11-14,19-26H2,1H3/b5-4+,10-6+
InChIKeyAPMNKAXWQJVXEV-UMCKCUICSA-N
XLogP9.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613532
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
(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613180
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile
CID 54518857

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile (CID 19613155) is (2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile is CCCCc1ccc(CCCCC2CCC(C3CCC(CC/C=C/C=C/C#N)CC3)CC2)cc1.
What is the InChIKey of (2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is APMNKAXWQJVXEV-UMCKCUICSA-N. The full InChI is InChI=1S/C33H49N/c1-2-3-11-28-15-17-29(18-16-28)13-8-9-14-31-21-25-33(26-22-31)32-23-19-30(20-24-32)12-7-5-4-6-10-27-34/h4-6,10,15-18,30-33H,2-3,7-9,11-14,19-26H2,1H3/b5-4+,10-6+.
What are the key properties of (2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile?
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 459.76 g/mol, XLogP of 9.77, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 19613155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).