5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile

C20H25N — CID 54105886

IUPAC5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
SMILESCCCc1ccc(C2CCC(C=CC=CC#N)CC2)cc1
InChIInChI=1S/C20H25N/c1-2-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-3-5-16-21/h3-5,7-9,12-13,18,20H,2,6,10-11,14-15H2,1H3
InChIKeyNDSOORPGWGIKKI-UHFFFAOYSA-N
MW279.43 g/mol
LogP5.55
Rot. Bonds5

About 5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile

5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile (PubChem CID 54105886) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
PubChem CID54105886
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
SMILESCCCc1ccc(C2CCC(C=CC=CC#N)CC2)cc1
InChIInChI=1S/C20H25N/c1-2-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-3-5-16-21/h3-5,7-9,12-13,18,20H,2,6,10-11,14-15H2,1H3
InChIKeyNDSOORPGWGIKKI-UHFFFAOYSA-N
XLogP5.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
(E)-3-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 19612816
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 54122592
[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
CID 54064068
1-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclohexyl]-4-propylbenzene
CID 22915848
1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene
CID 173325591
1-[4-[4-[(E)-2-bromoethenyl]cyclohexyl]cyclohexyl]-4-propylbenzene
CID 18656236
(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612778
3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
CID 57211449
3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589527

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of 5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile (CID 54105886) is 5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for 5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for 5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile is CCCc1ccc(C2CCC(C=CC=CC#N)CC2)cc1.
What is the InChIKey of 5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is NDSOORPGWGIKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-2-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-3-5-16-21/h3-5,7-9,12-13,18,20H,2,6,10-11,14-15H2,1H3.
What are the key properties of 5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile?
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 279.43 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 54105886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).