1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile

C26H47N — CID 23041602

IUPAC1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCCC(C2CCC(CCCCCC)CC2)C1
InChIInChI=1S/C26H47N/c1-3-5-7-9-11-19-26(22-27)20-12-14-25(21-26)24-17-15-23(16-18-24)13-10-8-6-4-2/h23-25H,3-21H2,1-2H3
InChIKeyJFLXWYKKEOGOTK-UHFFFAOYSA-N
MW373.67 g/mol
LogP8.82
Rot. Bonds12

About 1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile

1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 23041602) has the molecular formula C26H47N and a molecular weight of 373.67 g/mol. Its IUPAC name is 1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID23041602
Molecular FormulaC26H47N
Molecular Weight373.67 g/mol
Exact Mass373.37
IUPAC Name1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCCC(C2CCC(CCCCCC)CC2)C1
InChIInChI=1S/C26H47N/c1-3-5-7-9-11-19-26(22-27)20-12-14-25(21-26)24-17-15-23(16-18-24)13-10-8-6-4-2/h23-25H,3-21H2,1-2H3
InChIKeyJFLXWYKKEOGOTK-UHFFFAOYSA-N
XLogP8.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.67
LogP ≤ 58.82
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

6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603421
(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-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
(2S,4aR,6S)-6-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
(2S,4aR,6S)-2-heptyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603436
(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603412
(2S,4aR,6S)-6-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434
6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311870
(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile (CID 23041602) is 1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile is CCCCCCCC1(C#N)CCCC(C2CCC(CCCCCC)CC2)C1.
What is the InChIKey of 1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is JFLXWYKKEOGOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N/c1-3-5-7-9-11-19-26(22-27)20-12-14-25(21-26)24-17-15-23(16-18-24)13-10-8-6-4-2/h23-25H,3-21H2,1-2H3.
What are the key properties of 1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile?
1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 373.67 g/mol, XLogP of 8.82, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 23041602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).