2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane

C27H44O2 — CID 56990135

IUPAC2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
SMILESCCCCCCC1COC(c2ccc(C3CCC(CCCCC)CC3)cc2)CO1
InChIInChI=1S/C27H44O2/c1-3-5-7-9-11-26-20-29-27(21-28-26)25-18-16-24(17-19-25)23-14-12-22(13-15-23)10-8-6-4-2/h16-19,22-23,26-27H,3-15,20-21H2,1-2H3
InChIKeyCRLWWXCQKGZGAI-UHFFFAOYSA-N
MW400.65 g/mol
LogP7.97
Rot. Bonds11

About 2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane

2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane (PubChem CID 56990135) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane.

Molecular Properties

Compound Name2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
PubChem CID56990135
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
SMILESCCCCCCC1COC(c2ccc(C3CCC(CCCCC)CC3)cc2)CO1
InChIInChI=1S/C27H44O2/c1-3-5-7-9-11-26-20-29-27(21-28-26)25-18-16-24(17-19-25)23-14-12-22(13-15-23)10-8-6-4-2/h16-19,22-23,26-27H,3-15,20-21H2,1-2H3
InChIKeyCRLWWXCQKGZGAI-UHFFFAOYSA-N
XLogP7.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-[4-(4-butylcyclohexyl)phenyl]-1,4-dioxane
CID 56983975
2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane
CID 57286357
(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419032
(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419534
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
CID 54540490
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
CID 70419259
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane
CID 54258152

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane?
The IUPAC name of 2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane (CID 56990135) is 2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane.
What is the SMILES notation for 2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane?
The canonical SMILES for 2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane is CCCCCCC1COC(c2ccc(C3CCC(CCCCC)CC3)cc2)CO1.
What is the InChIKey of 2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane?
The InChIKey is CRLWWXCQKGZGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-3-5-7-9-11-26-20-29-27(21-28-26)25-18-16-24(17-19-25)23-14-12-22(13-15-23)10-8-6-4-2/h16-19,22-23,26-27H,3-15,20-21H2,1-2H3.
What are the key properties of 2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane?
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane has a molecular weight of 400.65 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane is sourced from PubChem (CID 56990135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).