(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile

C26H43N — CID 19613657

IUPAC(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile
SMILESC=C(C1CCC(CC/C=C/C#N)CC1)C1CCC(CCCCCCC)CC1
InChIInChI=1S/C26H43N/c1-3-4-5-6-8-11-23-13-17-25(18-14-23)22(2)26-19-15-24(16-20-26)12-9-7-10-21-27/h7,10,23-26H,2-6,8-9,11-20H2,1H3/b10-7+
InChIKeySTCIEAIBDQETMM-JXMROGBWSA-N
MW369.64 g/mol
LogP8.38
Rot. Bonds11

About (E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile

(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile (PubChem CID 19613657) has the molecular formula C26H43N and a molecular weight of 369.64 g/mol. Its IUPAC name is (E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile
PubChem CID19613657
Molecular FormulaC26H43N
Molecular Weight369.64 g/mol
Exact Mass369.34
IUPAC Name(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile
SMILESC=C(C1CCC(CC/C=C/C#N)CC1)C1CCC(CCCCCCC)CC1
InChIInChI=1S/C26H43N/c1-3-4-5-6-8-11-23-13-17-25(18-14-23)22(2)26-19-15-24(16-20-26)12-9-7-10-21-27/h7,10,23-26H,2-6,8-9,11-20H2,1H3/b10-7+
InChIKeySTCIEAIBDQETMM-JXMROGBWSA-N
XLogP8.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.64
LogP ≤ 58.38
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304489
(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613180
5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 67590485
(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613532
(E)-5-cyclopropylpent-2-enenitrile
CID 131244540
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 67590103
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
(E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile
CID 19612791
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54044582

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile?
The IUPAC name of (E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile (CID 19613657) is (E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for (E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for (E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile is C=C(C1CCC(CC/C=C/C#N)CC1)C1CCC(CCCCCCC)CC1.
What is the InChIKey of (E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile?
The InChIKey is STCIEAIBDQETMM-JXMROGBWSA-N. The full InChI is InChI=1S/C26H43N/c1-3-4-5-6-8-11-23-13-17-25(18-14-23)22(2)26-19-15-24(16-20-26)12-9-7-10-21-27/h7,10,23-26H,2-6,8-9,11-20H2,1H3/b10-7+.
What are the key properties of (E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile?
(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile has a molecular weight of 369.64 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 19613657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).