2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane

C29H48O3 — CID 57159150

IUPAC2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane
SMILESCCCCCCCC1CCC(c2cc(OCCC)ccc2C2OCC(CCC)CO2)CC1
InChIInChI=1S/C29H48O3/c1-4-7-8-9-10-12-23-13-15-25(16-14-23)28-20-26(30-19-6-3)17-18-27(28)29-31-21-24(11-5-2)22-32-29/h17-18,20,23-25,29H,4-16,19,21-22H2,1-3H3
InChIKeyPOYGXVKZOHAURP-UHFFFAOYSA-N
MW444.70 g/mol
LogP8.57
Rot. Bonds13

About 2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane

2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane (PubChem CID 57159150) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane
PubChem CID57159150
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane
SMILESCCCCCCCC1CCC(c2cc(OCCC)ccc2C2OCC(CCC)CO2)CC1
InChIInChI=1S/C29H48O3/c1-4-7-8-9-10-12-23-13-15-25(16-14-23)28-20-26(30-19-6-3)17-18-27(28)29-31-21-24(11-5-2)22-32-29/h17-18,20,23-25,29H,4-16,19,21-22H2,1-3H3
InChIKeyPOYGXVKZOHAURP-UHFFFAOYSA-N
XLogP8.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.57
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

5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane
CID 57067189
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-(4-pentylcyclohexyl)-6-propoxynaphthalene
CID 20500089
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane
CID 126765066
2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole
CID 57280175
2-heptoxy-6-(4-propylcyclohexyl)naphthalene
CID 20500463

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane (CID 57159150) is 2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane is CCCCCCCC1CCC(c2cc(OCCC)ccc2C2OCC(CCC)CO2)CC1.
What is the InChIKey of 2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane?
The InChIKey is POYGXVKZOHAURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3/c1-4-7-8-9-10-12-23-13-15-25(16-14-23)28-20-26(30-19-6-3)17-18-27(28)29-31-21-24(11-5-2)22-32-29/h17-18,20,23-25,29H,4-16,19,21-22H2,1-3H3.
What are the key properties of 2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane?
2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane has a molecular weight of 444.70 g/mol, XLogP of 8.57, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 57159150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).