1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile

C21H37NO — CID 18596797

IUPAC1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
SMILESCCCCC1(C#N)CCC(COC2CCC(CCC)CC2)CC1
InChIInChI=1S/C21H37NO/c1-3-5-13-21(17-22)14-11-19(12-15-21)16-23-20-9-7-18(6-4-2)8-10-20/h18-20H,3-16H2,1-2H3
InChIKeyQKRUCKZCFIZLRI-UHFFFAOYSA-N
MW319.53 g/mol
LogP6.25
Rot. Bonds8

About 1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile

1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile (PubChem CID 18596797) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
PubChem CID18596797
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
SMILESCCCCC1(C#N)CCC(COC2CCC(CCC)CC2)CC1
InChIInChI=1S/C21H37NO/c1-3-5-13-21(17-22)14-11-19(12-15-21)16-23-20-9-7-18(6-4-2)8-10-20/h18-20H,3-16H2,1-2H3
InChIKeyQKRUCKZCFIZLRI-UHFFFAOYSA-N
XLogP6.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(4-Butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile
CID 57260041
4-[4-(4-Ethoxy-3-fluorocyclohexyl)-3-fluorocyclohexyl]cyclohexane-1-carbonitrile
CID 140459223
4-(2-Fluoro-4-methoxycyclohexyl)cyclohexane-1-carbonitrile
CID 141822568
4-(4-Ethoxy-2-fluorocyclohexyl)cyclohexane-1-carbonitrile
CID 141822572
3-(4-Tert-butylcyclohexyl)-2-ethoxypropanenitrile
CID 15169236
5-(4-Pentylcyclohexyl)oxane-2-carbonitrile
CID 17788608
1-(2-Methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596680
1-Butyl-4-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596780
1-Butyl-4-[(4-butylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596782
1-Butyl-4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596785
1-Butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596787
1-Butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596788

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile (CID 18596797) is 1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile is CCCCC1(C#N)CCC(COC2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is QKRUCKZCFIZLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-3-5-13-21(17-22)14-11-19(12-15-21)16-23-20-9-7-18(6-4-2)8-10-20/h18-20H,3-16H2,1-2H3.
What are the key properties of 1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 319.53 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).