2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile

C24H43NO — CID 57072035

IUPAC2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile
SMILESCCCCCCC1CCC(C(CCCC)CCCC(C)(C#N)C=O)CC1
InChIInChI=1S/C24H43NO/c1-4-6-8-9-11-21-14-16-23(17-15-21)22(12-7-5-2)13-10-18-24(3,19-25)20-26/h20-23H,4-18H2,1-3H3
InChIKeyXZCVCBBQGXFXEP-UHFFFAOYSA-N
MW361.61 g/mol
LogP7.47
Rot. Bonds14

About 2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile

2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile (PubChem CID 57072035) has the molecular formula C24H43NO and a molecular weight of 361.61 g/mol. Its IUPAC name is 2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile.

Molecular Properties

Compound Name2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile
PubChem CID57072035
Molecular FormulaC24H43NO
Molecular Weight361.61 g/mol
Exact Mass361.33
IUPAC Name2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile
SMILESCCCCCCC1CCC(C(CCCC)CCCC(C)(C#N)C=O)CC1
InChIInChI=1S/C24H43NO/c1-4-6-8-9-11-21-14-16-23(17-15-21)22(12-7-5-2)13-10-18-24(3,19-25)20-26/h20-23H,4-18H2,1-3H3
InChIKeyXZCVCBBQGXFXEP-UHFFFAOYSA-N
XLogP7.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(4-heptylcyclohexyl)propanenitrile
CID 18605209
1-cyclobutylnonan-5-ylcyclobutane
CID 173183497
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
tert-butyl formate;hexylcyclopropane
CID 174391270
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
5-cyclopropyl-2-pentyldecanenitrile
CID 67872416
cyclohexyl-(4-pentylcyclohexyl)methanol
CID 141212039
2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid
CID 69082390

Frequently Asked Questions

What is the IUPAC name of 2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile?
The IUPAC name of 2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile (CID 57072035) is 2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile.
What is the SMILES notation for 2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile?
The canonical SMILES for 2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile is CCCCCCC1CCC(C(CCCC)CCCC(C)(C#N)C=O)CC1.
What is the InChIKey of 2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile?
The InChIKey is XZCVCBBQGXFXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO/c1-4-6-8-9-11-21-14-16-23(17-15-21)22(12-7-5-2)13-10-18-24(3,19-25)20-26/h20-23H,4-18H2,1-3H3.
What are the key properties of 2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile?
2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile has a molecular weight of 361.61 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-6-(4-hexylcyclohexyl)-2-methyldecanenitrile is sourced from PubChem (CID 57072035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).