(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate

C22H37NO2 — CID 54284529

IUPAC(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate
SMILESCCCCCC1(C#N)CCC(OC(=O)C2CCC(CCC)CC2)CC1
InChIInChI=1S/C22H37NO2/c1-3-5-6-14-22(17-23)15-12-20(13-16-22)25-21(24)19-10-8-18(7-4-2)9-11-19/h18-20H,3-16H2,1-2H3
InChIKeyRTEAGFNXSUQWCM-UHFFFAOYSA-N
MW347.54 g/mol
LogP6.17
Rot. Bonds8

About (4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate

(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate (PubChem CID 54284529) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is (4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate
PubChem CID54284529
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate
SMILESCCCCCC1(C#N)CCC(OC(=O)C2CCC(CCC)CC2)CC1
InChIInChI=1S/C22H37NO2/c1-3-5-6-14-22(17-23)15-12-20(13-16-22)25-21(24)19-10-8-18(7-4-2)9-11-19/h18-20H,3-16H2,1-2H3
InChIKeyRTEAGFNXSUQWCM-UHFFFAOYSA-N
XLogP6.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate
CID 54216217
(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819351
[(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate
CID 18603490
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
(4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate
CID 101395750
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate (CID 54284529) is (4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate is CCCCCC1(C#N)CCC(OC(=O)C2CCC(CCC)CC2)CC1.
What is the InChIKey of (4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate?
The InChIKey is RTEAGFNXSUQWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-3-5-6-14-22(17-23)15-12-20(13-16-22)25-21(24)19-10-8-18(7-4-2)9-11-19/h18-20H,3-16H2,1-2H3.
What are the key properties of (4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate?
(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate has a molecular weight of 347.54 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 54284529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).