5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane

C26H44F2O3 — CID 20599930

IUPAC5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane
SMILESCCCCCCCOC1CCC(C2OCC(C3CCC(CC=C(F)F)CC3)CO2)CC1
InChIInChI=1S/C26H44F2O3/c1-2-3-4-5-6-17-29-24-14-12-22(13-15-24)26-30-18-23(19-31-26)21-10-7-20(8-11-21)9-16-25(27)28/h16,20-24,26H,2-15,17-19H2,1H3
InChIKeySVSAHAQRXZKXKM-UHFFFAOYSA-N
MW442.63 g/mol
LogP7.50
Rot. Bonds11

About 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane

5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane (PubChem CID 20599930) has the molecular formula C26H44F2O3 and a molecular weight of 442.63 g/mol. Its IUPAC name is 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane
PubChem CID20599930
Molecular FormulaC26H44F2O3
Molecular Weight442.63 g/mol
Exact Mass442.33
IUPAC Name5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane
SMILESCCCCCCCOC1CCC(C2OCC(C3CCC(CC=C(F)F)CC3)CO2)CC1
InChIInChI=1S/C26H44F2O3/c1-2-3-4-5-6-17-29-24-14-12-22(13-15-24)26-30-18-23(19-31-26)21-10-7-20(8-11-21)9-16-25(27)28/h16,20-24,26H,2-15,17-19H2,1H3
InChIKeySVSAHAQRXZKXKM-UHFFFAOYSA-N
XLogP7.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 57.50
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-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 20599929
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane
CID 20599934
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane
CID 20599552
2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026629
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane
CID 91088342
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
2-(2,2-difluoroethenyl)-5-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1,3-dioxane;2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane;5-(5,5-difluoropent-4-enyl)-2-[4-(4-propoxycyclohexyl)cyclohexyl]oxane;5-(3,3-difluoroprop-2-enyl)-2-[4-(4-heptylcyclohexyl)cyclohexyl]oxane;2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 159972387
1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane
CID 57032891
4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one
CID 20599796
heptoxycyclopropane
CID 54099544
1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
CID 19380422
1-ethyl-4-hexoxycyclohexane
CID 142019346

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane?
The IUPAC name of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane (CID 20599930) is 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane.
What is the SMILES notation for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane?
The canonical SMILES for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane is CCCCCCCOC1CCC(C2OCC(C3CCC(CC=C(F)F)CC3)CO2)CC1.
What is the InChIKey of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane?
The InChIKey is SVSAHAQRXZKXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F2O3/c1-2-3-4-5-6-17-29-24-14-12-22(13-15-24)26-30-18-23(19-31-26)21-10-7-20(8-11-21)9-16-25(27)28/h16,20-24,26H,2-15,17-19H2,1H3.
What are the key properties of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane?
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane has a molecular weight of 442.63 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane is sourced from PubChem (CID 20599930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).