4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile

C25H45N — CID 18596849

IUPAC4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
SMILESCCCCCCC1(C#N)CCC(CCC2CCC(CCCC)CC2)CC1
InChIInChI=1S/C25H45N/c1-3-5-7-8-18-25(21-26)19-16-24(17-20-25)15-14-23-12-10-22(11-13-23)9-6-4-2/h22-24H,3-20H2,1-2H3
InChIKeyOUWDDKYSPAEYPH-UHFFFAOYSA-N
MW359.64 g/mol
LogP8.43
Rot. Bonds11

About 4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile

4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile (PubChem CID 18596849) has the molecular formula C25H45N and a molecular weight of 359.64 g/mol. Its IUPAC name is 4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
PubChem CID18596849
Molecular FormulaC25H45N
Molecular Weight359.64 g/mol
Exact Mass359.36
IUPAC Name4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
SMILESCCCCCCC1(C#N)CCC(CCC2CCC(CCCC)CC2)CC1
InChIInChI=1S/C25H45N/c1-3-5-7-8-18-25(21-26)19-16-24(17-20-25)15-14-23-12-10-22(11-13-23)9-6-4-2/h22-24H,3-20H2,1-2H3
InChIKeyOUWDDKYSPAEYPH-UHFFFAOYSA-N
XLogP8.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 58.43
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-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447
1-heptyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 18596824
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
(2S,4aR,6S)-6-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile?
The IUPAC name of 4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile (CID 18596849) is 4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile is CCCCCCC1(C#N)CCC(CCC2CCC(CCCC)CC2)CC1.
What is the InChIKey of 4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile?
The InChIKey is OUWDDKYSPAEYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N/c1-3-5-7-8-18-25(21-26)19-16-24(17-20-25)15-14-23-12-10-22(11-13-23)9-6-4-2/h22-24H,3-20H2,1-2H3.
What are the key properties of 4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile?
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile has a molecular weight of 359.64 g/mol, XLogP of 8.43, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18596849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).