2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile

C17H29NO2 — CID 57216227

IUPAC2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile
SMILESCCCCCC1OC(C2CCCCC2)OCC1(C)C#N
InChIInChI=1S/C17H29NO2/c1-3-4-6-11-15-17(2,12-18)13-19-16(20-15)14-9-7-5-8-10-14/h14-16H,3-11,13H2,1-2H3
InChIKeyVZZGYPLYJSXMHW-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.42
Rot. Bonds5

About 2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile

2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile (PubChem CID 57216227) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile.

Molecular Properties

Compound Name2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile
PubChem CID57216227
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile
SMILESCCCCCC1OC(C2CCCCC2)OCC1(C)C#N
InChIInChI=1S/C17H29NO2/c1-3-4-6-11-15-17(2,12-18)13-19-16(20-15)14-9-7-5-8-10-14/h14-16H,3-11,13H2,1-2H3
InChIKeyVZZGYPLYJSXMHW-UHFFFAOYSA-N
XLogP4.42
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-octyloxirane-2,2-dicarbonitrile
CID 11241199
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclopentane;hexane;propane
CID 173273683
1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile
CID 18596616
5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile
CID 18611784
2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one
CID 158347322
7-pentyloxepane-2-carbonitrile
CID 10559768
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile
CID 18596634
1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596899
4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile
CID 18596628
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
tetradecylcycloundecane
CID 169026040

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile?
The IUPAC name of 2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile (CID 57216227) is 2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile.
What is the SMILES notation for 2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile?
The canonical SMILES for 2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile is CCCCCC1OC(C2CCCCC2)OCC1(C)C#N.
What is the InChIKey of 2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile?
The InChIKey is VZZGYPLYJSXMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-3-4-6-11-15-17(2,12-18)13-19-16(20-15)14-9-7-5-8-10-14/h14-16H,3-11,13H2,1-2H3.
What are the key properties of 2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile?
2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile has a molecular weight of 279.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile is sourced from PubChem (CID 57216227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).