(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile

C28H47N — CID 19613180

IUPAC(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCCCCC1CCC(CCC2CCC(CC/C=C/C=C/C#N)CC2)CC1
InChIInChI=1S/C28H47N/c1-2-3-4-6-9-12-25-14-18-27(19-15-25)22-23-28-20-16-26(17-21-28)13-10-7-5-8-11-24-29/h5,7-8,11,25-28H,2-4,6,9-10,12-23H2,1H3/b7-5+,11-8+
InChIKeyUNEVOBDVFSVIRL-PAQHSLSSSA-N
MW397.69 g/mol
LogP9.16
Rot. Bonds13

About (2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile

(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 19613180) has the molecular formula C28H47N and a molecular weight of 397.69 g/mol. Its IUPAC name is (2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID19613180
Molecular FormulaC28H47N
Molecular Weight397.69 g/mol
Exact Mass397.37
IUPAC Name(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCCCCC1CCC(CCC2CCC(CC/C=C/C=C/C#N)CC2)CC1
InChIInChI=1S/C28H47N/c1-2-3-4-6-9-12-25-14-18-27(19-15-25)22-23-28-20-16-26(17-21-28)13-10-7-5-8-11-24-29/h5,7-8,11,25-28H,2-4,6,9-10,12-23H2,1H3/b7-5+,11-8+
InChIKeyUNEVOBDVFSVIRL-PAQHSLSSSA-N
XLogP9.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 59.16
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-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613532
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54044582
(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile
CID 19613657
(2E,4Z,6Z)-octadeca-2,4,6-trienenitrile
CID 21158547
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304489
[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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile (CID 19613180) is (2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile is CCCCCCCC1CCC(CCC2CCC(CC/C=C/C=C/C#N)CC2)CC1.
What is the InChIKey of (2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is UNEVOBDVFSVIRL-PAQHSLSSSA-N. The full InChI is InChI=1S/C28H47N/c1-2-3-4-6-9-12-25-14-18-27(19-15-25)22-23-28-20-16-26(17-21-28)13-10-7-5-8-11-24-29/h5,7-8,11,25-28H,2-4,6,9-10,12-23H2,1H3/b7-5+,11-8+.
What are the key properties of (2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 397.69 g/mol, XLogP of 9.16, 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-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 19613180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).