(4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate

C28H47NO2 — CID 101395750

IUPAC(4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCC1(C#N)CCC(C(=O)OC23CCC(CCCCC)(CC2)CC3)CC1
InChIInChI=1S/C28H47NO2/c1-3-5-7-8-10-14-27(23-29)15-11-24(12-16-27)25(30)31-28-20-17-26(18-21-28,19-22-28)13-9-6-4-2/h24H,3-22H2,1-2H3
InChIKeyAZVOYOYLPXIVHN-UHFFFAOYSA-N
MW429.69 g/mol
LogP8.26
Rot. Bonds12

About (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate

(4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate (PubChem CID 101395750) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate
PubChem CID101395750
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name(4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCC1(C#N)CCC(C(=O)OC23CCC(CCCCC)(CC2)CC3)CC1
InChIInChI=1S/C28H47NO2/c1-3-5-7-8-10-14-27(23-29)15-11-24(12-16-27)25(30)31-28-20-17-26(18-21-28,19-22-28)13-9-6-4-2/h24H,3-22H2,1-2H3
InChIKeyAZVOYOYLPXIVHN-UHFFFAOYSA-N
XLogP8.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819351
(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate
CID 54284529
(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70462342
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65424660
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644585

Frequently Asked Questions

What is the IUPAC name of (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate?
The IUPAC name of (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate (CID 101395750) is (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate?
The canonical SMILES for (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate is CCCCCCCC1(C#N)CCC(C(=O)OC23CCC(CCCCC)(CC2)CC3)CC1.
What is the InChIKey of (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate?
The InChIKey is AZVOYOYLPXIVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO2/c1-3-5-7-8-10-14-27(23-29)15-11-24(12-16-27)25(30)31-28-20-17-26(18-21-28,19-22-28)13-9-6-4-2/h24H,3-22H2,1-2H3.
What are the key properties of (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate?
(4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate has a molecular weight of 429.69 g/mol, XLogP of 8.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate is sourced from PubChem (CID 101395750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).