2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane

C13H23ClO2 — CID 70491984

IUPAC2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(Cl)CC2)OC1
InChIInChI=1S/C13H23ClO2/c1-2-3-10-8-15-13(16-9-10)11-4-6-12(14)7-5-11/h10-13H,2-9H2,1H3
InChIKeyQNTRANZBZRGYFE-UHFFFAOYSA-N
MW246.78 g/mol
LogP3.57
Rot. Bonds3

About 2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane

2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane (PubChem CID 70491984) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is 2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane
PubChem CID70491984
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(Cl)CC2)OC1
InChIInChI=1S/C13H23ClO2/c1-2-3-10-8-15-13(16-9-10)11-4-6-12(14)7-5-11/h10-13H,2-9H2,1H3
InChIKeyQNTRANZBZRGYFE-UHFFFAOYSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-propyl-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22910604
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
CID 56622965
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599483
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599518
5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 54530711
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
2,5-dipropyl-1,3-dioxane
CID 21043213
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180120
2-(4-ethylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910567
4-propyldioxolane
CID 174817920

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane?
The IUPAC name of 2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane (CID 70491984) is 2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane?
The canonical SMILES for 2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(Cl)CC2)OC1.
What is the InChIKey of 2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane?
The InChIKey is QNTRANZBZRGYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-2-3-10-8-15-13(16-9-10)11-4-6-12(14)7-5-11/h10-13H,2-9H2,1H3.
What are the key properties of 2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane?
2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane has a molecular weight of 246.78 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane is sourced from PubChem (CID 70491984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).