(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile

C20H27N — CID 19613186

IUPAC(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
SMILESCCCCCc1ccc(C2CCC(/C=C/C#N)CC2)cc1
InChIInChI=1S/C20H27N/c1-2-3-4-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-5-16-21/h5,7-9,12-13,18,20H,2-4,6,10-11,14-15H2,1H3/b7-5+
InChIKeyYDBFFAVVWSTGMI-FNORWQNLSA-N
MW281.44 g/mol
LogP5.77
Rot. Bonds6

About (E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile

(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile (PubChem CID 19613186) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is (E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
PubChem CID19613186
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
SMILESCCCCCc1ccc(C2CCC(/C=C/C#N)CC2)cc1
InChIInChI=1S/C20H27N/c1-2-3-4-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-5-16-21/h5,7-9,12-13,18,20H,2-4,6,10-11,14-15H2,1H3/b7-5+
InChIKeyYDBFFAVVWSTGMI-FNORWQNLSA-N
XLogP5.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.77
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'}

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Related Compounds

3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
CID 57211449
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
(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
(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
1-[4-[(E)-2-fluoroethenyl]cyclohexyl]-4-pentylbenzene
CID 19798701
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
1-pentyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 169027149
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile (CID 19613186) is (E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile is CCCCCc1ccc(C2CCC(/C=C/C#N)CC2)cc1.
What is the InChIKey of (E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile?
The InChIKey is YDBFFAVVWSTGMI-FNORWQNLSA-N. The full InChI is InChI=1S/C20H27N/c1-2-3-4-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-5-16-21/h5,7-9,12-13,18,20H,2-4,6,10-11,14-15H2,1H3/b7-5+.
What are the key properties of (E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile?
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile has a molecular weight of 281.44 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).