4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile

C30H50N2 — CID 18605239

IUPAC4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile
SMILESCCCC1CCC(C(C#N)CC2CCC(CCC3CCC(CCCC#N)CC3)CC2)CC1
InChIInChI=1S/C30H50N2/c1-2-5-24-17-19-29(20-18-24)30(23-32)22-28-15-13-27(14-16-28)12-11-26-9-7-25(8-10-26)6-3-4-21-31/h24-30H,2-20,22H2,1H3
InChIKeyONOJYXUVBADNGJ-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.21
Rot. Bonds11

About 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile

4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile (PubChem CID 18605239) has the molecular formula C30H50N2 and a molecular weight of 438.74 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile.

Molecular Properties

Compound Name4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile
PubChem CID18605239
Molecular FormulaC30H50N2
Molecular Weight438.74 g/mol
Exact Mass438.40
IUPAC Name4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile
SMILESCCCC1CCC(C(C#N)CC2CCC(CCC3CCC(CCCC#N)CC3)CC2)CC1
InChIInChI=1S/C30H50N2/c1-2-5-24-17-19-29(20-18-24)30(23-32)22-28-15-13-27(14-16-28)12-11-26-9-7-25(8-10-26)6-3-4-21-31/h24-30H,2-20,22H2,1H3
InChIKeyONOJYXUVBADNGJ-UHFFFAOYSA-N
XLogP9.21
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile with MolForge

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Related Compounds

2,3-bis(4-heptylcyclohexyl)propanenitrile
CID 18605209
5-[4-(4-propylcyclohexyl)cyclohexyl]pentanenitrile
CID 18611515
3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18609458
3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18605294
3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile
CID 18605270
2-cyclopentyl-1-(4-propylcyclohexyl)ethanamine
CID 65424909
cyclopropyl-(4-propylcyclohexyl)methanamine
CID 65424533
3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
CID 18609424
(4-butylcyclohexyl)-cyclopropylmethanamine
CID 104994185
3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile
CID 70445213
1,4-dipropylcyclohexane;pentane
CID 90867354
3-cyclopropylpropanenitrile
CID 12768628

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile?
The IUPAC name of 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile (CID 18605239) is 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile.
What is the SMILES notation for 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile?
The canonical SMILES for 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile is CCCC1CCC(C(C#N)CC2CCC(CCC3CCC(CCCC#N)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile?
The InChIKey is ONOJYXUVBADNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2/c1-2-5-24-17-19-29(20-18-24)30(23-32)22-28-15-13-27(14-16-28)12-11-26-9-7-25(8-10-26)6-3-4-21-31/h24-30H,2-20,22H2,1H3.
What are the key properties of 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile?
4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile has a molecular weight of 438.74 g/mol, XLogP of 9.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile is sourced from PubChem (CID 18605239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).