2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane

C23H36O2 — CID 57286357

IUPAC2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane
SMILESCCCCC1CCC(c2ccc(C3COC(CCC)CO3)cc2)CC1
InChIInChI=1S/C23H36O2/c1-3-5-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23-17-24-22(6-4-2)16-25-23/h12-15,18-19,22-23H,3-11,16-17H2,1-2H3
InChIKeyBWGXLLSSDZNGTF-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.41
Rot. Bonds7

About 2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane

2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane (PubChem CID 57286357) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane.

Molecular Properties

Compound Name2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane
PubChem CID57286357
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane
SMILESCCCCC1CCC(c2ccc(C3COC(CCC)CO3)cc2)CC1
InChIInChI=1S/C23H36O2/c1-3-5-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23-17-24-22(6-4-2)16-25-23/h12-15,18-19,22-23H,3-11,16-17H2,1-2H3
InChIKeyBWGXLLSSDZNGTF-UHFFFAOYSA-N
XLogP6.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-5-[4-(4-butylcyclohexyl)phenyl]-1,4-dioxane
CID 56983975
(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419032
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
CID 56990135
(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419534
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
CID 54058550
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
CID 56985912
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
CID 54540490
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride
CID 173376062
tris(1-(4-butylcyclohexyl)-4-methylbenzene);tetrakis(1-(4-ethylcyclohexyl)-4-methylbenzene);tetrakis(1-methyl-4-(4-propylcyclohexyl)benzene)
CID 158284409

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane?
The IUPAC name of 2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane (CID 57286357) is 2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane.
What is the SMILES notation for 2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane?
The canonical SMILES for 2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane is CCCCC1CCC(c2ccc(C3COC(CCC)CO3)cc2)CC1.
What is the InChIKey of 2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane?
The InChIKey is BWGXLLSSDZNGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-3-5-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23-17-24-22(6-4-2)16-25-23/h12-15,18-19,22-23H,3-11,16-17H2,1-2H3.
What are the key properties of 2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane?
2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane has a molecular weight of 344.54 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane is sourced from PubChem (CID 57286357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).