5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane

C28H46O3 — CID 57164942

IUPAC5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane
SMILESCCCCCCCC1CCCCC1CCCOc1ccc(C2OCC(CC)CO2)cc1
InChIInChI=1S/C28H46O3/c1-3-5-6-7-8-12-24-13-9-10-14-25(24)15-11-20-29-27-18-16-26(17-19-27)28-30-21-23(4-2)22-31-28/h16-19,23-25,28H,3-15,20-22H2,1-2H3
InChIKeyLWEMECBPGWXQRE-UHFFFAOYSA-N
MW430.67 g/mol
LogP8.08
Rot. Bonds13

About 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane

5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane (PubChem CID 57164942) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane
PubChem CID57164942
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane
SMILESCCCCCCCC1CCCCC1CCCOc1ccc(C2OCC(CC)CO2)cc1
InChIInChI=1S/C28H46O3/c1-3-5-6-7-8-12-24-13-9-10-14-25(24)15-11-20-29-27-18-16-26(17-19-27)28-30-21-23(4-2)22-31-28/h16-19,23-25,28H,3-15,20-22H2,1-2H3
InChIKeyLWEMECBPGWXQRE-UHFFFAOYSA-N
XLogP8.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane with MolForge

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Related Compounds

2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
CID 57258842
1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene
CID 67829684
2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
CID 54505842
1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
CID 56982189
1-[3-(2-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 57242235
1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
CID 57204959
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
2-[4-[4-[(4S)-4-methylhexoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67780173
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 22842982
4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzonitrile
CID 57074582

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane?
The IUPAC name of 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane (CID 57164942) is 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane.
What is the SMILES notation for 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane?
The canonical SMILES for 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane is CCCCCCCC1CCCCC1CCCOc1ccc(C2OCC(CC)CO2)cc1.
What is the InChIKey of 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane?
The InChIKey is LWEMECBPGWXQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-3-5-6-7-8-12-24-13-9-10-14-25(24)15-11-20-29-27-18-16-26(17-19-27)28-30-21-23(4-2)22-31-28/h16-19,23-25,28H,3-15,20-22H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane?
5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane has a molecular weight of 430.67 g/mol, XLogP of 8.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane is sourced from PubChem (CID 57164942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).