5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile

C23H39NO2 — CID 18611784

IUPAC5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile
SMILESCCCC1CCC(C2CCC(C3OCC(C#N)(CCC)CO3)CC2)CC1
InChIInChI=1S/C23H39NO2/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-25-16-23(15-24,14-4-2)17-26-22/h18-22H,3-14,16-17H2,1-2H3
InChIKeyOCHHPUZSMJXWLR-UHFFFAOYSA-N
MW361.57 g/mol
LogP6.08
Rot. Bonds6

About 5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile

5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile (PubChem CID 18611784) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile.

Molecular Properties

Compound Name5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile
PubChem CID18611784
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile
SMILESCCCC1CCC(C2CCC(C3OCC(C#N)(CCC)CO3)CC2)CC1
InChIInChI=1S/C23H39NO2/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-25-16-23(15-24,14-4-2)17-26-22/h18-22H,3-14,16-17H2,1-2H3
InChIKeyOCHHPUZSMJXWLR-UHFFFAOYSA-N
XLogP6.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile?
The IUPAC name of 5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile (CID 18611784) is 5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile.
What is the SMILES notation for 5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile?
The canonical SMILES for 5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile is CCCC1CCC(C2CCC(C3OCC(C#N)(CCC)CO3)CC2)CC1.
What is the InChIKey of 5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile?
The InChIKey is OCHHPUZSMJXWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-25-16-23(15-24,14-4-2)17-26-22/h18-22H,3-14,16-17H2,1-2H3.
What are the key properties of 5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile?
5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile has a molecular weight of 361.57 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile is sourced from PubChem (CID 18611784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).