1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile

C19H33N — CID 18596899

IUPAC1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(C2CCC(C)(C#N)CC2)CC1
InChIInChI=1S/C19H33N/c1-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(2,15-20)14-12-18/h16-18H,3-14H2,1-2H3
InChIKeyJWDLWAQCENIVML-UHFFFAOYSA-N
MW275.48 g/mol
LogP6.09
Rot. Bonds5

About 1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile

1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 18596899) has the molecular formula C19H33N and a molecular weight of 275.48 g/mol. Its IUPAC name is 1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID18596899
Molecular FormulaC19H33N
Molecular Weight275.48 g/mol
Exact Mass275.26
IUPAC Name1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(C2CCC(C)(C#N)CC2)CC1
InChIInChI=1S/C19H33N/c1-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(2,15-20)14-12-18/h16-18H,3-14H2,1-2H3
InChIKeyJWDLWAQCENIVML-UHFFFAOYSA-N
XLogP6.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.48
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643225
6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311793
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
1-[(Z)-pent-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 67922493
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603421

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile (CID 18596899) is 1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile is CCCCCC1CCC(C2CCC(C)(C#N)CC2)CC1.
What is the InChIKey of 1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is JWDLWAQCENIVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N/c1-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(2,15-20)14-12-18/h16-18H,3-14H2,1-2H3.
What are the key properties of 1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 275.48 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).