(E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile

C19H31N — CID 19612791

IUPAC(E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile
SMILESCCC1CCC(C2CCC(CC/C=C/C#N)CC2)CC1
InChIInChI=1S/C19H31N/c1-2-16-7-11-18(12-8-16)19-13-9-17(10-14-19)6-4-3-5-15-20/h3,5,16-19H,2,4,6-14H2,1H3/b5-3+
InChIKeyGCQFVRRCDAEEQY-HWKANZROSA-N
MW273.46 g/mol
LogP5.87
Rot. Bonds5

About (E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile

(E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile (PubChem CID 19612791) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is (E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile
PubChem CID19612791
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name(E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile
SMILESCCC1CCC(C2CCC(CC/C=C/C#N)CC2)CC1
InChIInChI=1S/C19H31N/c1-2-16-7-11-18(12-8-16)19-13-9-17(10-14-19)6-4-3-5-15-20/h3,5,16-19H,2,4,6-14H2,1H3/b5-3+
InChIKeyGCQFVRRCDAEEQY-HWKANZROSA-N
XLogP5.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-cyclopropylpent-2-enenitrile
CID 131244540
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394200
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
1-but-1-enyl-4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54321216
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54469260
1-but-3-enyl-4-(4-ethylcyclohexyl)cyclohexane
CID 53487174
(E)-5-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19613878
(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile
CID 19613657
1-ethyl-4-[4-[4-(4-pent-3-enylcyclohexyl)but-1-enyl]cyclohexyl]cyclohexane
CID 54480516
1,4-bis(4-ethylcyclohexyl)cyclohexane
CID 21015051
1-ethyl-4-(4-ethylcyclohexyl)cyclohexane
CID 19850408

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile?
The IUPAC name of (E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile (CID 19612791) is (E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for (E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile?
The canonical SMILES for (E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile is CCC1CCC(C2CCC(CC/C=C/C#N)CC2)CC1.
What is the InChIKey of (E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile?
The InChIKey is GCQFVRRCDAEEQY-HWKANZROSA-N. The full InChI is InChI=1S/C19H31N/c1-2-16-7-11-18(12-8-16)19-13-9-17(10-14-19)6-4-3-5-15-20/h3,5,16-19H,2,4,6-14H2,1H3/b5-3+.
What are the key properties of (E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile?
(E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile has a molecular weight of 273.46 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 19612791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).