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

C20H33NO2 — CID 54216217

IUPAC(4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OC2CCC(C#N)(CCC)CC2)CC1
InChIInChI=1S/C20H33NO2/c1-3-5-16-6-8-17(9-7-16)19(22)23-18-10-13-20(15-21,12-4-2)14-11-18/h16-18H,3-14H2,1-2H3
InChIKeyPZJGZFZUPDKLRC-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.39
Rot. Bonds6

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

(4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate (PubChem CID 54216217) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate
PubChem CID54216217
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OC2CCC(C#N)(CCC)CC2)CC1
InChIInChI=1S/C20H33NO2/c1-3-5-16-6-8-17(9-7-16)19(22)23-18-10-13-20(15-21,12-4-2)14-11-18/h16-18H,3-14H2,1-2H3
InChIKeyPZJGZFZUPDKLRC-UHFFFAOYSA-N
XLogP5.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate
CID 54284529
[(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-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819351
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate
CID 615297
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 123266677

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate (CID 54216217) is (4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate is CCCC1CCC(C(=O)OC2CCC(C#N)(CCC)CC2)CC1.
What is the InChIKey of (4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate?
The InChIKey is PZJGZFZUPDKLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-3-5-16-6-8-17(9-7-16)19(22)23-18-10-13-20(15-21,12-4-2)14-11-18/h16-18H,3-14H2,1-2H3.
What are the key properties of (4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate?
(4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate has a molecular weight of 319.49 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 54216217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).