4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate

C24H47NO3 — CID 157133705

IUPAC4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
SMILESCCCCCC1CCC(C2CCC(C3CCC(C#N)CC3)CC2)CC1.O.O.O
InChIInChI=1S/C24H41N.3H2O/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22;;;/h19-24H,2-17H2,1H3;3*1H2
InChIKeyLYVYBHTWTBSGHR-UHFFFAOYSA-N
MW397.64 g/mol
LogP5.04
Rot. Bonds6

About 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate

4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate (PubChem CID 157133705) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate.

Molecular Properties

Compound Name4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
PubChem CID157133705
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Name4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
SMILESCCCCCC1CCC(C2CCC(C3CCC(C#N)CC3)CC2)CC1.O.O.O
InChIInChI=1S/C24H41N.3H2O/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22;;;/h19-24H,2-17H2,1H3;3*1H2
InChIKeyLYVYBHTWTBSGHR-UHFFFAOYSA-N
XLogP5.04
TPSA118.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 23041038
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-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 20516716
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
CID 57268895
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
hexane;pentylcyclopropane
CID 159592467
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate?
The IUPAC name of 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate (CID 157133705) is 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate.
What is the SMILES notation for 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate?
The canonical SMILES for 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate is CCCCCC1CCC(C2CCC(C3CCC(C#N)CC3)CC2)CC1.O.O.O.
What is the InChIKey of 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate?
The InChIKey is LYVYBHTWTBSGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N.3H2O/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22;;;/h19-24H,2-17H2,1H3;3*1H2.
What are the key properties of 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate?
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate has a molecular weight of 397.64 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate is sourced from PubChem (CID 157133705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).