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

C30H45N — CID 19613586

IUPAC(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCCCCc1ccc(CCCCC2CCC(CC/C=C/C=C/C#N)CC2)cc1
InChIInChI=1S/C30H45N/c1-2-3-4-6-9-14-27-18-22-29(23-19-27)16-11-12-17-30-24-20-28(21-25-30)15-10-7-5-8-13-26-31/h5,7-8,13,18-19,22-23,28,30H,2-4,6,9-12,14-17,20-21,24-25H2,1H3/b7-5+,13-8+
InChIKeyCRXUGWLZMUHHFQ-OAPZVAQESA-N
MW419.70 g/mol
LogP9.13
Rot. Bonds15

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

(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 19613586) has the molecular formula C30H45N and a molecular weight of 419.70 g/mol. Its IUPAC name is (2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID19613586
Molecular FormulaC30H45N
Molecular Weight419.70 g/mol
Exact Mass419.36
IUPAC Name(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCCCCc1ccc(CCCCC2CCC(CC/C=C/C=C/C#N)CC2)cc1
InChIInChI=1S/C30H45N/c1-2-3-4-6-9-14-27-18-22-29(23-19-27)16-11-12-17-30-24-20-28(21-25-30)15-10-7-5-8-13-26-31/h5,7-8,13,18-19,22-23,28,30H,2-4,6,9-12,14-17,20-21,24-25H2,1H3/b7-5+,13-8+
InChIKeyCRXUGWLZMUHHFQ-OAPZVAQESA-N
XLogP9.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 59.13
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'}

Analyze (2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613180
(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
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
[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
7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 57229631
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54469260

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile (CID 19613586) is (2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile is CCCCCCCc1ccc(CCCCC2CCC(CC/C=C/C=C/C#N)CC2)cc1.
What is the InChIKey of (2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is CRXUGWLZMUHHFQ-OAPZVAQESA-N. The full InChI is InChI=1S/C30H45N/c1-2-3-4-6-9-14-27-18-22-29(23-19-27)16-11-12-17-30-24-20-28(21-25-30)15-10-7-5-8-13-26-31/h5,7-8,13,18-19,22-23,28,30H,2-4,6,9-12,14-17,20-21,24-25H2,1H3/b7-5+,13-8+.
What are the key properties of (2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile?
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 419.70 g/mol, XLogP of 9.13, 15 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-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 19613586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).