(4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C26H33NO2 — CID 139868090

IUPAC(4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C26H33NO2/c1-2-18-6-10-20(11-7-18)21-12-15-24-22(16-21)4-3-5-25(24)26(28)29-23-13-8-19(17-27)9-14-23/h2,8-9,13-14,18,20-22,24-25H,1,3-7,10-12,15-16H2
InChIKeyQLUHLBYDBPYWPQ-UHFFFAOYSA-N
MW391.56 g/mol
LogP6.29
Rot. Bonds4

About (4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139868090) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139868090
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C26H33NO2/c1-2-18-6-10-20(11-7-18)21-12-15-24-22(16-21)4-3-5-25(24)26(28)29-23-13-8-19(17-27)9-14-23/h2,8-9,13-14,18,20-22,24-25H,1,3-7,10-12,15-16H2
InChIKeyQLUHLBYDBPYWPQ-UHFFFAOYSA-N
XLogP6.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868819
(4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870268
(4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870256
(4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867457
[3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868464
(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869173
(4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 20808114
(4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 22383206
[4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866482
[3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866889
(4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869644
(4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868966

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139868090) is (4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of (4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is QLUHLBYDBPYWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-2-18-6-10-20(11-7-18)21-12-15-24-22(16-21)4-3-5-25(24)26(28)29-23-13-8-19(17-27)9-14-23/h2,8-9,13-14,18,20-22,24-25H,1,3-7,10-12,15-16H2.
What are the key properties of (4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 391.56 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139868090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).