[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate

C21H27NO2 — CID 19613143

IUPAC[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC2CCC(/C=C/C#N)CC2)cc1
InChIInChI=1S/C21H27NO2/c1-2-3-4-6-17-8-12-19(13-9-17)21(23)24-20-14-10-18(11-15-20)7-5-16-22/h5,7-9,12-13,18,20H,2-4,6,10-11,14-15H2,1H3/b7-5+
InChIKeyVFPSSQFWPFBSRW-FNORWQNLSA-N
MW325.45 g/mol
LogP5.21
Rot. Bonds7

About [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate

[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate (PubChem CID 19613143) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
PubChem CID19613143
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC2CCC(/C=C/C#N)CC2)cc1
InChIInChI=1S/C21H27NO2/c1-2-3-4-6-17-8-12-19(13-9-17)21(23)24-20-14-10-18(11-15-20)7-5-16-22/h5,7-9,12-13,18,20H,2-4,6,10-11,14-15H2,1H3/b7-5+
InChIKeyVFPSSQFWPFBSRW-FNORWQNLSA-N
XLogP5.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate
CID 19612719
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
CID 19819440
(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
CID 19819361
[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
CID 54064068
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
CID 57211449
(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 18646633
[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
CID 18657525

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate?
The IUPAC name of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate (CID 19613143) is [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate.
What is the SMILES notation for [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate?
The canonical SMILES for [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)OC2CCC(/C=C/C#N)CC2)cc1.
What is the InChIKey of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate?
The InChIKey is VFPSSQFWPFBSRW-FNORWQNLSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-3-4-6-17-8-12-19(13-9-17)21(23)24-20-14-10-18(11-15-20)7-5-16-22/h5,7-9,12-13,18,20H,2-4,6,10-11,14-15H2,1H3/b7-5+.
What are the key properties of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate?
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate has a molecular weight of 325.45 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate is sourced from PubChem (CID 19613143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).