2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile

C23H39N — CID 70840657

IUPAC2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile
SMILESCCCC1CCC(C2CCC(C3CCC(CC#N)CC3)CC2)CC1
InChIInChI=1S/C23H39N/c1-2-3-18-4-8-20(9-5-18)22-12-14-23(15-13-22)21-10-6-19(7-11-21)16-17-24/h18-23H,2-16H2,1H3
InChIKeyRBALWUDPSOSAQR-UHFFFAOYSA-N
MW329.57 g/mol
LogP7.12
Rot. Bonds5

About 2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile

2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile (PubChem CID 70840657) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is 2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile
PubChem CID70840657
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile
SMILESCCCC1CCC(C2CCC(C3CCC(CC#N)CC3)CC2)CC1
InChIInChI=1S/C23H39N/c1-2-3-18-4-8-20(9-5-18)22-12-14-23(15-13-22)21-10-6-19(7-11-21)16-17-24/h18-23H,2-16H2,1H3
InChIKeyRBALWUDPSOSAQR-UHFFFAOYSA-N
XLogP7.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile
CID 14204808
5-[4-(4-propylcyclohexyl)cyclohexyl]pentanenitrile
CID 18611515
1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643225
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
3-propylbicyclo[4.2.0]octane
CID 145186098
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-ethyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 173420851
ethane;propane;propylcyclopropane
CID 145406182
2-propyl-6-[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866438

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile (CID 70840657) is 2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile is CCCC1CCC(C2CCC(C3CCC(CC#N)CC3)CC2)CC1.
What is the InChIKey of 2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile?
The InChIKey is RBALWUDPSOSAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N/c1-2-3-18-4-8-20(9-5-18)22-12-14-23(15-13-22)21-10-6-19(7-11-21)16-17-24/h18-23H,2-16H2,1H3.
What are the key properties of 2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile?
2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile has a molecular weight of 329.57 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile is sourced from PubChem (CID 70840657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).