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

C22H39NO — CID 18597040

IUPAC4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
SMILESCCCCC1CCC(OCC2(C#N)CCC(CCCC)CC2)CC1
InChIInChI=1S/C22H39NO/c1-3-5-7-19-9-11-21(12-10-19)24-18-22(17-23)15-13-20(14-16-22)8-6-4-2/h19-21H,3-16,18H2,1-2H3
InChIKeyZDSOWKAPECQLQX-UHFFFAOYSA-N
MW333.56 g/mol
LogP6.64
Rot. Bonds9

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

4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile (PubChem CID 18597040) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
PubChem CID18597040
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
SMILESCCCCC1CCC(OCC2(C#N)CCC(CCCC)CC2)CC1
InChIInChI=1S/C22H39NO/c1-3-5-7-19-9-11-21(12-10-19)24-18-22(17-23)15-13-20(14-16-22)8-6-4-2/h19-21H,3-16,18H2,1-2H3
InChIKeyZDSOWKAPECQLQX-UHFFFAOYSA-N
XLogP6.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-pentyl-1-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18597062
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-(cyclobutyloxymethyl)cyclopropane-1-carbonitrile
CID 164645967
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
1-ethyl-4-propylcyclohexane-1-carbonitrile
CID 65425800
(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819351
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile (CID 18597040) is 4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile is CCCCC1CCC(OCC2(C#N)CCC(CCCC)CC2)CC1.
What is the InChIKey of 4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is ZDSOWKAPECQLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/c1-3-5-7-19-9-11-21(12-10-19)24-18-22(17-23)15-13-20(14-16-22)8-6-4-2/h19-21H,3-16,18H2,1-2H3.
What are the key properties of 4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 333.56 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18597040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).