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

C28H39N — CID 19612897

IUPAC(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
SMILESC=C(C1CCC(CC/C=C/C#N)CC1)C1CCC(c2ccc(CCC)cc2)CC1
InChIInChI=1S/C28H39N/c1-3-7-23-11-15-27(16-12-23)28-19-17-26(18-20-28)22(2)25-13-9-24(10-14-25)8-5-4-6-21-29/h4,6,11-12,15-16,24-26,28H,2-3,5,7-10,13-14,17-20H2,1H3/b6-4+
InChIKeyJHKLOFUDCKARQB-GQCTYLIASA-N
MW389.63 g/mol
LogP8.14
Rot. Bonds8

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

(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile (PubChem CID 19612897) has the molecular formula C28H39N and a molecular weight of 389.63 g/mol. Its IUPAC name is (E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
PubChem CID19612897
Molecular FormulaC28H39N
Molecular Weight389.63 g/mol
Exact Mass389.31
IUPAC Name(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
SMILESC=C(C1CCC(CC/C=C/C#N)CC1)C1CCC(c2ccc(CCC)cc2)CC1
InChIInChI=1S/C28H39N/c1-3-7-23-11-15-27(16-12-23)28-19-17-26(18-20-28)22(2)25-13-9-24(10-14-25)8-5-4-6-21-29/h4,6,11-12,15-16,24-26,28H,2-3,5,7-10,13-14,17-20H2,1H3/b6-4+
InChIKeyJHKLOFUDCKARQB-GQCTYLIASA-N
XLogP8.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 67590485
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54469260
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
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061
[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394129
(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612778
3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589527
1-(4-hexa-3,5-dienylcyclohexyl)-4-propylbenzene
CID 54018435
1-[4-(4-fluorobut-3-enyl)cyclohexyl]-4-propylbenzene
CID 54484505

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile?
The IUPAC name of (E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile (CID 19612897) is (E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for (E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for (E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile is C=C(C1CCC(CC/C=C/C#N)CC1)C1CCC(c2ccc(CCC)cc2)CC1.
What is the InChIKey of (E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile?
The InChIKey is JHKLOFUDCKARQB-GQCTYLIASA-N. The full InChI is InChI=1S/C28H39N/c1-3-7-23-11-15-27(16-12-23)28-19-17-26(18-20-28)22(2)25-13-9-24(10-14-25)8-5-4-6-21-29/h4,6,11-12,15-16,24-26,28H,2-3,5,7-10,13-14,17-20H2,1H3/b6-4+.
What are the key properties of (E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile?
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile has a molecular weight of 389.63 g/mol, XLogP of 8.14, 8 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-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 19612897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).