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

C21H27NO2 — CID 18393962

IUPAC(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
SMILESCCCc1ccc(OC(=O)C2CCC(CC/C=C/C#N)CC2)cc1
InChIInChI=1S/C21H27NO2/c1-2-6-17-10-14-20(15-11-17)24-21(23)19-12-8-18(9-13-19)7-4-3-5-16-22/h3,5,10-11,14-15,18-19H,2,4,6-9,12-13H2,1H3/b5-3+
InChIKeyUIRXXIDLGCPCCD-HWKANZROSA-N
MW325.45 g/mol
LogP5.21
Rot. Bonds7

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

(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate (PubChem CID 18393962) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
PubChem CID18393962
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
SMILESCCCc1ccc(OC(=O)C2CCC(CC/C=C/C#N)CC2)cc1
InChIInChI=1S/C21H27NO2/c1-2-6-17-10-14-20(15-11-17)24-21(23)19-12-8-18(9-13-19)7-4-3-5-16-22/h3,5,10-11,14-15,18-19H,2,4,6-9,12-13H2,1H3/b5-3+
InChIKeyUIRXXIDLGCPCCD-HWKANZROSA-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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54313281
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54469260
(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19613905
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394129
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate (CID 18393962) is (4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate is CCCc1ccc(OC(=O)C2CCC(CC/C=C/C#N)CC2)cc1.
What is the InChIKey of (4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The InChIKey is UIRXXIDLGCPCCD-HWKANZROSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-6-17-10-14-20(15-11-17)24-21(23)19-12-8-18(9-13-19)7-4-3-5-16-22/h3,5,10-11,14-15,18-19H,2,4,6-9,12-13H2,1H3/b5-3+.
What are the key properties of (4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate 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-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18393962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).