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

C30H50O3 — CID 57067189

IUPAC5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane
SMILESCCCCCCCC1CCC(c2cc(OCCC)ccc2C2OCC(CCCC)CO2)CC1
InChIInChI=1S/C30H50O3/c1-4-7-9-10-11-13-24-14-16-26(17-15-24)29-21-27(31-20-6-3)18-19-28(29)30-32-22-25(23-33-30)12-8-5-2/h18-19,21,24-26,30H,4-17,20,22-23H2,1-3H3
InChIKeyDSINIWTVYPOTKB-UHFFFAOYSA-N
MW458.73 g/mol
LogP8.96
Rot. Bonds14

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

5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane (PubChem CID 57067189) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane
PubChem CID57067189
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane
SMILESCCCCCCCC1CCC(c2cc(OCCC)ccc2C2OCC(CCCC)CO2)CC1
InChIInChI=1S/C30H50O3/c1-4-7-9-10-11-13-24-14-16-26(17-15-24)29-21-27(31-20-6-3)18-19-28(29)30-32-22-25(23-33-30)12-8-5-2/h18-19,21,24-26,30H,4-17,20,22-23H2,1-3H3
InChIKeyDSINIWTVYPOTKB-UHFFFAOYSA-N
XLogP8.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 58.96
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

2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane
CID 57159150
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
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
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane (CID 57067189) is 5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane is CCCCCCCC1CCC(c2cc(OCCC)ccc2C2OCC(CCCC)CO2)CC1.
What is the InChIKey of 5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane?
The InChIKey is DSINIWTVYPOTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-4-7-9-10-11-13-24-14-16-26(17-15-24)29-21-27(31-20-6-3)18-19-28(29)30-32-22-25(23-33-30)12-8-5-2/h18-19,21,24-26,30H,4-17,20,22-23H2,1-3H3.
What are the key properties of 5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane?
5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane has a molecular weight of 458.73 g/mol, XLogP of 8.96, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane is sourced from PubChem (CID 57067189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).