3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile

C26H45N — CID 23041038

IUPAC3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(C2CCC(C3CCCC(C#N)C3)CC2)CC1
InChIInChI=1S/C26H45N/c1-2-3-4-5-6-8-21-11-13-23(14-12-21)24-15-17-25(18-16-24)26-10-7-9-22(19-26)20-27/h21-26H,2-19H2,1H3
InChIKeyQIHIBVCUHLOECK-UHFFFAOYSA-N
MW371.65 g/mol
LogP8.29
Rot. Bonds8

About 3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile

3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 23041038) has the molecular formula C26H45N and a molecular weight of 371.65 g/mol. Its IUPAC name is 3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID23041038
Molecular FormulaC26H45N
Molecular Weight371.65 g/mol
Exact Mass371.36
IUPAC Name3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(C2CCC(C3CCCC(C#N)C3)CC2)CC1
InChIInChI=1S/C26H45N/c1-2-3-4-5-6-8-21-11-13-23(14-12-21)24-15-17-25(18-16-24)26-10-7-9-22(19-26)20-27/h21-26H,2-19H2,1H3
InChIKeyQIHIBVCUHLOECK-UHFFFAOYSA-N
XLogP8.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 58.29
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

4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
1-chloro-3-(4-heptylcyclohexyl)cyclohexane
CID 57089080
(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
CID 57268895
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
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
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
1-pentyl-4-[(1R,3R)-3-propoxycyclohexyl]cyclohexane
CID 18640354
cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 18640338

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile (CID 23041038) is 3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile is CCCCCCCC1CCC(C2CCC(C3CCCC(C#N)C3)CC2)CC1.
What is the InChIKey of 3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is QIHIBVCUHLOECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N/c1-2-3-4-5-6-8-21-11-13-23(14-12-21)24-15-17-25(18-16-24)26-10-7-9-22(19-26)20-27/h21-26H,2-19H2,1H3.
What are the key properties of 3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 371.65 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 23041038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).