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

C29H41N — CID 67590485

IUPAC5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
SMILESC=C(C1CCC(CCC=CC#N)CC1)C1CCC(c2ccc(CCCC)cc2)CC1
InChIInChI=1S/C29H41N/c1-3-4-8-24-12-16-28(17-13-24)29-20-18-27(19-21-29)23(2)26-14-10-25(11-15-26)9-6-5-7-22-30/h5,7,12-13,16-17,25-27,29H,2-4,6,8-11,14-15,18-21H2,1H3
InChIKeyCUJWPLRXDVIXMJ-UHFFFAOYSA-N
MW403.65 g/mol
LogP8.53
Rot. Bonds9

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

5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile (PubChem CID 67590485) has the molecular formula C29H41N and a molecular weight of 403.65 g/mol. Its IUPAC name is 5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
PubChem CID67590485
Molecular FormulaC29H41N
Molecular Weight403.65 g/mol
Exact Mass403.32
IUPAC Name5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
SMILESC=C(C1CCC(CCC=CC#N)CC1)C1CCC(c2ccc(CCCC)cc2)CC1
InChIInChI=1S/C29H41N/c1-3-4-8-24-12-16-28(17-13-24)29-20-18-27(19-21-29)23(2)26-14-10-25(11-15-26)9-6-5-7-22-30/h5,7,12-13,16-17,25-27,29H,2-4,6,8-11,14-15,18-21H2,1H3
InChIKeyCUJWPLRXDVIXMJ-UHFFFAOYSA-N
XLogP8.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 58.53
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

(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
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
(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
[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
7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 57229631
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile
CID 19613657
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile?
The IUPAC name of 5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile (CID 67590485) is 5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for 5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for 5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile is C=C(C1CCC(CCC=CC#N)CC1)C1CCC(c2ccc(CCCC)cc2)CC1.
What is the InChIKey of 5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile?
The InChIKey is CUJWPLRXDVIXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N/c1-3-4-8-24-12-16-28(17-13-24)29-20-18-27(19-21-29)23(2)26-14-10-25(11-15-26)9-6-5-7-22-30/h5,7,12-13,16-17,25-27,29H,2-4,6,8-11,14-15,18-21H2,1H3.
What are the key properties of 5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile?
5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile has a molecular weight of 403.65 g/mol, XLogP of 8.53, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 67590485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).