(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate

C20H31NO2 — CID 18394200

IUPAC(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
SMILESCCC1CCC(OC(=O)C2CCC(CC/C=C/C#N)CC2)CC1
InChIInChI=1S/C20H31NO2/c1-2-16-9-13-19(14-10-16)23-20(22)18-11-7-17(8-12-18)6-4-3-5-15-21/h3,5,16-19H,2,4,6-14H2,1H3/b5-3+
InChIKeyYOABHLKZQYFGQE-HWKANZROSA-N
MW317.47 g/mol
LogP5.16
Rot. Bonds6

About (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate

(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate (PubChem CID 18394200) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
PubChem CID18394200
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
SMILESCCC1CCC(OC(=O)C2CCC(CC/C=C/C#N)CC2)CC1
InChIInChI=1S/C20H31NO2/c1-2-16-9-13-19(14-10-16)23-20(22)18-11-7-17(8-12-18)6-4-3-5-15-21/h3,5,16-19H,2,4,6-14H2,1H3/b5-3+
InChIKeyYOABHLKZQYFGQE-HWKANZROSA-N
XLogP5.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54044582
[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)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile
CID 19612791
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912
[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394018
(4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate
CID 18394205
(E)-5-cyclopropylpent-2-enenitrile
CID 131244540
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54265131
(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54273208
(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18393962
(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate
CID 140772115

Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate (CID 18394200) is (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate is CCC1CCC(OC(=O)C2CCC(CC/C=C/C#N)CC2)CC1.
What is the InChIKey of (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The InChIKey is YOABHLKZQYFGQE-HWKANZROSA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-16-9-13-19(14-10-16)23-20(22)18-11-7-17(8-12-18)6-4-3-5-15-21/h3,5,16-19H,2,4,6-14H2,1H3/b5-3+.
What are the key properties of (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate has a molecular weight of 317.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18394200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).